Sf_category,Sf_framecode,Entry_ID,Sf_ID,ID,Name,Calculation_level,Quantum_mechanical_method,Quantum_mechanical_theory_level,Quantum_mechanical_basis_set,Chem_shift_nucleus,Modeled_sample_cond_list_ID,Modeled_sample_cond_list_label,Chem_shift_reference_ID,Chem_shift_reference_label,Details
chem_shifts_calc_type,chem_shifts_calc_type,bmst000001,34679,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000002,34689,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000007,34699,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000008,34709,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000009,34719,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000010,34729,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000019,34739,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000022,34749,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000023,34759,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000033,34769,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000039,34779,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000051,34789,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000052,34799,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000056,34809,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000057,34819,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000058,34829,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000059,34839,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000063,34849,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000074,34859,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000076,34869,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000084,34879,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000086,34889,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000087,34898,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000089,34908,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000090,34918,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000091,34928,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000092,34938,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000093,34948,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000094,34958,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000095,34968,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000097,34978,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000098,34988,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000101,34998,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000105,35008,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000108,35018,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000109,35028,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000110,35038,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000112,35048,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000113,35058,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000114,35068,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000115,35078,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000117,35088,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000119,35098,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000123,35108,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000125,35118,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000126,35128,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000127,35138,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000131,35148,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000151,35158,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000154,35168,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000156,35178,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000158,35187,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000159,35197,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000160,35207,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000161,35217,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000162,35227,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000163,35237,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000164,35247,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000165,35257,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000166,35267,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000167,35277,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000168,35287,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000169,35297,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000170,35307,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000171,35317,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000172,35327,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000173,35337,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000174,35347,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000175,35357,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000177,35367,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000178,35377,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000180,35387,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000182,35397,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000183,35407,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000184,35417,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000185,35427,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000186,35437,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000187,35447,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000188,35457,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000189,35467,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000190,35477,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000191,35487,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000192,35497,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000194,35507,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000195,35517,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000196,35527,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000197,35537,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000198,35547,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000199,35557,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000200,35567,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000201,35577,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000202,35587,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000203,35597,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000204,35607,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000206,35617,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000208,35627,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000209,35637,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000210,35647,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000211,35657,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000212,35667,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000213,35677,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000214,35687,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000215,35697,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000216,35707,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000217,35717,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000218,35727,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000219,35737,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000220,35747,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000221,35757,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000222,35767,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000223,35777,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000224,35787,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000225,35797,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000226,35807,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000227,35817,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000228,35826,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000229,35836,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000230,35846,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000231,35856,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000232,35866,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000233,35876,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000234,35886,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000235,35896,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000236,35906,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000237,35916,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000238,35926,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000239,35936,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000241,35946,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000242,35956,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000243,35966,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000244,35976,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000245,35986,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000246,35996,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000247,36006,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000248,36016,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000249,36026,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000250,36036,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000251,36046,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000252,36056,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000253,36066,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000254,36076,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000255,36086,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000256,36096,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000257,36106,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000258,36116,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000259,36126,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000260,36136,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000261,36146,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000262,36156,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000263,36166,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000264,36176,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000265,36186,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000266,36196,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000267,36206,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000268,36216,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000269,36226,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000270,36236,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000271,36246,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000272,36256,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000273,36266,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000274,36276,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000275,36286,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000276,36296,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000277,36306,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000278,36316,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000279,36326,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000280,36336,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000281,36346,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000282,36356,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000283,36366,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000284,36376,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000285,36386,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000286,36396,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000287,36406,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000288,36416,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000289,36426,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000290,36436,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000291,36446,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000292,36456,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000293,36466,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000294,36476,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000295,36486,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000296,36496,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000297,36506,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000298,36516,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000299,36526,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000300,36536,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000301,36546,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000302,36556,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000303,36566,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000304,36576,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000305,36586,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000306,36596,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000307,36606,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000308,36616,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000309,36626,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000310,36636,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000311,36646,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000312,36656,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000313,36666,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000314,36676,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,
chem_shifts_calc_type,chem_shifts_calc_type,bmst000315,36686,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000316,36696,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000317,36706,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000318,36716,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000319,36726,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000320,36736,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000321,36746,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000322,36756,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000323,36766,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000324,36776,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000325,36786,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000326,36796,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000327,36806,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000328,36816,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000329,36826,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000330,36836,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000332,36846,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000333,36856,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"
chem_shifts_calc_type,chem_shifts_calc_type,bmst000334,36866,1,,Density Functional Theory,GIAO,B3LYP,3-21g**,,,,1,chem_shift_reference,"Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)"