National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rSiN

Species with coordinate rSiN

Species	Name
SiN	Silicon nitride

The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.

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rms differences (calculated - experiment) in Å

Methods with predefined basis sets

semi-empirical	PM3	2 0.103
	PM6	1 0.078
composite	G2	1 0.014
	G3	1 0.014
	G3B3	1 0.002
	G4	1 0.004
	CBS-Q	1 0.015

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rms differences (calculated - experiment) in Å

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF		1 0.190	1 0.035	1 0.229	2 0.014	1 0.014	1 0.014	1 0.010	1 0.010	1 0.000	1 0.004	1 0.031	1 0.045	1 0.011	1 0.001	1 0.048	1 0.011	1 0.001	1 0.000	1 0.002	1 0.011
	ROHF		1 0.014	1 0.031		1 0.035	1 0.035	1 0.033	1 0.038					1 0.021	1 0.035						1 0.039
density functional	LSDA	1 0.010	1 0.049	1 0.005	1 0.051	1 0.001	1 0.001	1 0.000	1 0.006	1 0.006	1 0.010			1 0.010	1 0.006		1 0.013				1 0.011
	BLYP		1 0.067	1 0.024	1 0.072	2 0.018	1 0.019	1 0.020	1 0.015	1 0.014	1 0.009			1 0.029	1 0.013		1 0.032				1 0.009
	B1B95	1 0.020		1 0.003	1 0.052	1 0.005	1 0.003	1 0.002	1 0.007	1 0.007	1 0.011			1 0.009	1 0.008		1 0.010				1 0.012
	B3LYP	1 0.014	1 0.053	1 0.008	1 0.057	1 0.002	1 0.002	1 0.004	1 0.002		1 0.007	1 0.009	1 0.007	1 0.014	1 0.002	1 0.008	1 0.017	1 0.001	1 0.008	1 0.009	1 0.006
	B3LYPultrafine					1 0.002												1 0.001			1 0.006
	B3PW91		1 0.052	1 0.006	1 0.055	1 0.000	1 0.000	1 0.001	1 0.004		1 0.009			1 0.012	1 0.004		1 0.015				1 0.008
	mPW1PW91	1 0.044	1 0.049		1 0.053	1 0.003	1 0.003	1 0.002	1 0.007	1 0.007	1 0.012			1 0.009	1 0.006		1 0.012				1 0.011
	M06-2X			1 0.004		1 0.008						1 0.015									1 0.012
	PBEPBE		1 0.065			1 0.015	1 0.015	1 0.015	1 0.011	1 0.011	1 0.006	2 0.003		1 0.026	1 0.010			1 0.011		1 0.004	1 0.006
	PBEPBEultrafine					1 0.015															1 0.006
	PBE1PBE					1 0.002															1 0.010
	HSEh1PBE		1 0.051			1 0.002		1 0.001							1 0.005						1 0.010
	TPSSh					1 0.006		1 0.007			1 0.002				1 0.003						1 0.004
	wB97X-D			1 0.001		1 0.005		1 0.004		1 0.009			1 0.000	1 0.004	1 0.008			1 0.007			1 0.014
	B97D3		1 0.067			1 0.014		1 0.015		1 0.010		1 0.002	1 0.019		1 0.010			1 0.010			1 0.004	1 0.010
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2		1 0.012	1 0.034	1 0.013	2 0.043	1 0.038	1 0.037	2 0.048	1 0.044	1 0.046		1 0.035	1 0.028	1 0.043	1 0.050	1 0.024	1 0.042	1 0.050	1 0.048	1 0.046
	MP2=FULL		1 0.012			1 0.039	1 0.039	1 0.037	1 0.044					1 0.028		1 0.054	1 0.025			1 0.052	1 0.049
	ROMP2																				1 0.021
	MP3					1 0.031		1 0.033													1 0.040
	MP3=FULL					1 0.033		1 0.033													1 0.043
	MP4					1 0.025			1 0.031						1 0.030						1 0.033
	MP4=FULL																				1 0.035
	B2PLYP					1 0.002									1 0.000						1 0.003
	B2PLYP=FULL																				1 0.004
	B2PLYP=FULLultrafine					1 0.002								1 0.013	1 0.001			1 0.000			1 0.004
Configuration interaction	CID					1 0.029			1 0.034												1 0.039
	CISD					1 0.013															1 0.025
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		1 0.080			1 0.010		1 0.011	1 0.004	1 0.004				1 0.026	1 0.004					1 0.003	1 0.000
	QCISD(T)					1 0.015			1 0.009												1 0.008
	QCISD(T)=FULL																				1 0.004
Coupled Cluster	CCD								1 0.036					1 0.017							1 0.040
	CCSD					1 0.008															1 0.002
	CCSD=FULL																				1 0.006
	CCSD(T)		1 0.076			1 0.011	1 0.011	1 0.012	1 0.004	1 0.004		1 0.002			1 0.006					1 0.000	1 0.003
	CCSD(T)=FULL																				1 0.001
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVTZ

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rms differences (calculated - experiment) in Å

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF									1 0.006
density functional	B1B95	1 0.055	1 0.012
	B3LYP									1 0.005
	PBEPBE									1 0.006
Moller Plesset perturbation	MP2									1 0.060

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.