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 rNS

Species with coordinate rNS

Species	Name
NS	Mononitrogen monosulfide
NH2SH	Thiohydroxylamine
FSN	Thiazyl fluoride
S2N2	Disulfur dinitride

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	AM1	15 0.073
	PM3	16 0.051
	PM6	15 0.041
composite	G2	16 0.025
	G3	16 0.029
	G3B3	16 0.019
	G3MP2	1 0.060
	G4	16 0.013
	CBS-Q	16 0.030

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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(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	15 0.056	16 0.101	16 0.045	16 0.101	21 0.029	16 0.027	16 0.026	16 0.027	16 0.030	16 0.031	15 0.034	15 0.024	16 0.024	16 0.029	12 0.034	16 0.022	16 0.028	12 0.034	6 0.033	7 0.039	5 0.038	6 0.031	6 0.037	5 0.038	4 0.014	10 0.030
	ROHF		2 0.077	2 0.003	1 0.074	2 0.017	2 0.017	2 0.019	2 0.021	1 0.021			1 0.016	2 0.010	2 0.027	1 0.035	1 0.010	1 0.029	1 0.036	1 0.024		1 0.037	1 0.012	1 0.035	1 0.036
density functional	LSDA	8 0.119	3 0.085	8 0.033	8 0.141	8 0.016	8 0.017	8 0.016	8 0.011	8 0.013	8 0.006	5 0.006	6 0.019	8 0.028	8 0.006	1 0.007	8 0.028	7 0.005	1 0.007	6 0.008	5 0.006	5 0.006	6 0.025	6 0.005	5 0.005
	BLYP	15 0.140	16 0.158	16 0.054	11 0.171	17 0.050	16 0.051	16 0.049	15 0.044	16 0.047	16 0.036	13 0.031	14 0.056	16 0.064	15 0.041		15 0.066	14 0.042		6 0.045	5 0.031	5 0.032	6 0.062	6 0.030	5 0.033	4 0.078	4 0.053
	B1B95	16 0.088	8 0.055	16 0.041	16 0.097	16 0.011	16 0.011	16 0.010	16 0.012	16 0.011	16 0.014	13 0.019	14 0.010	16 0.016	16 0.011	1 0.017	16 0.017	15 0.011	1 0.017	6 0.003	7 0.012	5 0.013	6 0.012	6 0.012	5 0.012	4 0.024	4 0.007
	B3LYP	16 0.105	16 0.117	16 0.040	16 0.121	16 0.022	16 0.022	16 0.021	16 0.018	15 0.020	16 0.012	15 0.009	15 0.026	16 0.035	16 0.014	12 0.010	16 0.035	16 0.014	12 0.010	6 0.015	7 0.006	5 0.005	6 0.031	6 0.005	5 0.005	4 0.046	4 0.023
	B3LYPultrafine		14 0.121			16 0.022	14 0.023	14 0.023	14 0.019		9 0.014	13 0.009	14 0.027	14 0.036	14 0.015		14 0.037	15 0.016		6 0.015	5 0.005	5 0.005	6 0.031	6 0.005	5 0.005	4 0.046	4 0.023
	B3PW91	15 0.098	15 0.115	16 0.041	16 0.108	16 0.014	16 0.014	16 0.013	16 0.012	15 0.013	16 0.011	13 0.013	14 0.017	16 0.024	16 0.009		15 0.027	14 0.010		6 0.008	5 0.005	5 0.005	6 0.023	6 0.004	5 0.004	4 0.034	4 0.012
	mPW1PW91	16 0.087	16 0.106	15 0.042	16 0.102	16 0.011	16 0.011	16 0.010	16 0.012	16 0.011	16 0.012	13 0.016	14 0.013	16 0.019	16 0.009		15 0.022	14 0.009		6 0.003	5 0.010	5 0.010	6 0.017	6 0.009	5 0.009	4 0.027	4 0.007
	M06-2X	14 0.079	14 0.097	15 0.038	14 0.092	16 0.010	14 0.010	14 0.009	14 0.010	14 0.010	14 0.013	24 0.015	14 0.010	14 0.017	14 0.010		14 0.019	14 0.009		6 0.006	5 0.016	5 0.015	6 0.008	6 0.014	5 0.014	4 0.026	4 0.007
	PBEPBE	15 0.123	16 0.137	15 0.050	15 0.142	16 0.033	16 0.033	16 0.032	16 0.028	16 0.030	16 0.022	16 0.015	14 0.037	16 0.045	16 0.025	1 0.006	14 0.048	15 0.025	1 0.006	6 0.031	5 0.018	5 0.019	6 0.047	6 0.018	5 0.020	4 0.055	4 0.031
	PBEPBEultrafine		14 0.140			15 0.034	14 0.034	14 0.033	14 0.029		9 0.020	13 0.016	14 0.037	14 0.047	14 0.026		14 0.048	14 0.025		6 0.031	5 0.018	5 0.019	6 0.047	6 0.018	5 0.020	4 0.055	4 0.031
	PBE1PBE	14 0.091	8 0.053	14 0.044	14 0.104	15 0.011	14 0.012	14 0.011	14 0.012	14 0.011	14 0.012	13 0.017	14 0.013	14 0.020	14 0.009		14 0.021	14 0.009		6 0.002	5 0.010	5 0.009	6 0.017	6 0.009	5 0.009	4 0.026	4 0.007
	HSEh1PBE	14 0.092	15 0.109	14 0.044	14 0.106	16 0.011	14 0.012	15 0.011	14 0.012	14 0.011	14 0.012	13 0.016	14 0.013	14 0.021	15 0.009		14 0.022	14 0.009		6 0.003	5 0.009	5 0.009	6 0.018	6 0.009	5 0.008	4 0.028	4 0.008
	TPSSh	14 0.112	14 0.132	14 0.045	14 0.133	15 0.024	14 0.024	15 0.023	14 0.020	14 0.022	15 0.015	13 0.010	14 0.028	14 0.038	15 0.017	10 0.013	14 0.039	14 0.016	10 0.012	6 0.018	5 0.006	5 0.006	6 0.033	6 0.006	5 0.007	4 0.048	4 0.023
	wB97X-D	14 0.090	14 0.098	15 0.039	14 0.096	15 0.010	14 0.010	15 0.009	14 0.011	15 0.010	14 0.013	13 0.017	15 0.010	15 0.017	15 0.009	10 0.010	14 0.019	15 0.009	10 0.010	6 0.003	5 0.013	5 0.012	6 0.013	6 0.012	5 0.011	4 0.026	4 0.007
	B97D3	13 0.134	15 0.143	13 0.051	13 0.155	15 0.036	13 0.037	15 0.035	13 0.031	15 0.032	13 0.024	15 0.017	15 0.038	13 0.051	15 0.027	9 0.023	13 0.053	15 0.025	9 0.022	6 0.030	5 0.016	5 0.017	6 0.047	5 0.017	5 0.018	4 0.060	11 0.028
		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(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	15 0.127	16 0.174	16 0.057	16 0.173	18 0.035	16 0.032	16 0.033	17 0.031	16 0.028	15 0.021	13 0.016	16 0.039	16 0.047	21 0.031	12 0.030	16 0.054	16 0.030	12 0.030	6 0.039	7 0.037	5 0.025	6 0.055	6 0.028	5 0.025	4 0.049	4 0.015
	MP2=FULL	15 0.126	16 0.174	15 0.058	11 0.205	17 0.034	16 0.031	15 0.028	15 0.023	15 0.022	15 0.019	13 0.017	14 0.033	16 0.044	17 0.032	12 0.029	15 0.051	15 0.028	11 0.016	6 0.037	7 0.037	5 0.018	6 0.054	6 0.026	5 0.021	4 0.045	4 0.009
	ROMP2	1 0.090		1 0.026	1 0.122	1 0.006	1 0.006	1 0.001	1 0.001	1 0.001	1 0.009		1 0.004	1 0.016	1 0.010		1 0.011			1 0.001		1 0.019	1 0.013	1 0.017	1 0.019
	MP3					16 0.017		16 0.015				13 0.013	14 0.019	14 0.034	14 0.011					6 0.012	5 0.012	5 0.007	6 0.022	6 0.011	5 0.007
	MP3=FULL		13 0.119	13 0.026	13 0.119	16 0.015	14 0.014	16 0.013	14 0.011	14 0.011	14 0.011	13 0.016	14 0.018	14 0.032	14 0.010		14 0.036	14 0.009		6 0.010	5 0.017	5 0.012	6 0.021	6 0.013	5 0.010
	MP4		11 0.539			12 0.043			2 0.044	11 0.037		9 0.022	10 0.050	10 0.065	12 0.038		10 0.071	10 0.036		6 0.047	5 0.030	5 0.034	6 0.065	6 0.029	5 0.034
	MP4=FULL		10 0.535			10 0.040				10 0.035		9 0.018		10 0.062	10 0.030		10 0.068	10 0.030		6 0.045	5 0.024	5 0.027	6 0.063	6 0.027	5 0.031
	B2PLYP	14 0.105	14 0.139	14 0.048	14 0.144	15 0.023	14 0.023	14 0.024	14 0.019	14 0.020	14 0.014	13 0.011	14 0.029	14 0.039	16 0.018		14 0.043	18 0.017		6 0.023	5 0.011	5 0.013	6 0.039	6 0.011	5 0.013	4 0.046	4 0.019
	B2PLYP=FULL	14 0.105	14 0.139	14 0.047	14 0.144	14 0.023	14 0.022	14 0.023	14 0.019	14 0.020	14 0.013	13 0.011	14 0.028	14 0.038	14 0.016		14 0.042	14 0.016		6 0.022	5 0.010	5 0.011	6 0.039	6 0.010	5 0.012	4 0.045	4 0.017
	B2PLYP=FULLultrafine	14 0.105	14 0.139	14 0.048	14 0.144	25 0.024	14 0.022	14 0.023	14 0.019	14 0.020	14 0.013	13 0.011	14 0.028	25 0.040	25 0.017		14 0.042	25 0.016		6 0.022	5 0.010	5 0.011	6 0.039	6 0.010	5 0.012	4 0.045	4 0.017
Configuration interaction	CID		15 0.111	14 0.024	14 0.106	16 0.013			16 0.015			13 0.024		9 0.026	9 0.013					6 0.011	5 0.026	5 0.023	6 0.010	6 0.024	5 0.023	4 0.035	4 0.007
	CISD		14 0.111	14 0.023	14 0.110	16 0.011			15 0.012			13 0.023		9 0.027	9 0.012					6 0.009	5 0.025	5 0.022	6 0.011	6 0.023	5 0.022	4 0.037	4 0.007
		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(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		16 0.140	15 0.032	15 0.143	16 0.022	15 0.020	15 0.020	16 0.012	15 0.014	15 0.010	13 0.009	14 0.025	15 0.038	16 0.011		14 0.044	14 0.011		6 0.017	5 0.002	5 0.001	6 0.032	6 0.002	5 0.002	4 0.053	4 0.018
	QCISD(T)					11 0.033			11 0.025			9 0.012	10 0.039	11 0.053	11 0.024		11 0.058	11 0.023		6 0.031	5 0.012	5 0.014	6 0.047	6 0.012	5 0.014	4 0.064	4 0.026
	QCISD(T)=FULL					10 0.032		10 0.030				9 0.008		10 0.052	10 0.019	6 0.007	10 0.056	10 0.017	6 0.007	6 0.029	5 0.007	5 0.008	6 0.045	6 0.009	5 0.011
	QCISD(TQ)					2 0.024		2 0.023				1 0.001		2 0.036	2 0.014	1 0.005	2 0.038	1 0.015	1 0.005
	QCISD(TQ)=FULL					2 0.023		2 0.022						2 0.035	1 0.011	1 0.002	2 0.037	1 0.009
Coupled Cluster	CCD		15 0.129	15 0.026	14 0.128	16 0.018	15 0.016	15 0.016	16 0.015	15 0.012	15 0.010	13 0.013	14 0.021	15 0.034	15 0.010		15 0.038	15 0.009		6 0.013	7 0.022	5 0.005	6 0.025	6 0.015	5 0.005
	CCSD					16 0.020	8 0.020	8 0.020	10 0.013	8 0.015	14 0.010	13 0.010	14 0.023	14 0.038	14 0.011	10 0.007	14 0.043	14 0.010	6 0.007	6 0.014	5 0.004	5 0.003	6 0.029	6 0.004	5 0.003	4 0.052	4 0.017
	CCSD=FULL					14 0.017					14 0.010	13 0.013	14 0.022	14 0.036	14 0.008	6 0.010	14 0.040	14 0.007	6 0.009	6 0.012	5 0.010	5 0.009	6 0.027	6 0.007	5 0.007
	CCSD(T)					11 0.033	11 0.032	9 0.032	11 0.022	9 0.025	9 0.021	11 0.010	10 0.038	11 0.052	12 0.022	10 0.011	11 0.057	11 0.022	10 0.012	6 0.030	7 0.010	5 0.013	6 0.045	6 0.011	5 0.013	4 0.063	4 0.026
	CCSD(T)=FULL					12 0.030						9 0.007	10 0.036	11 0.050	11 0.017	10 0.008	11 0.054	11 0.016	10 0.007	6 0.027	7 0.005	5 0.007	6 0.044	6 0.008	5 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(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	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	16 0.105	16 0.025	16 0.105	16 0.025	14 0.062	16 0.084			15 0.030
density functional	LSDA									1 0.007
	BLYP									9 0.029
	B1B95	2 0.103	1 0.023							9 0.022
	B3LYP	16 0.128	16 0.035	16 0.126	16 0.034	14 0.110	16 0.103			15 0.009
	B3LYPultrafine									9 0.011
	B3PW91									9 0.016
	mPW1PW91									9 0.019
	M06-2X									9 0.018
	PBEPBE									15 0.015
	PBEPBEultrafine									9 0.014
	PBE1PBE									9 0.020
	HSEh1PBE									9 0.019
	TPSSh									9 0.012
	wB97X-D	14 0.104	14 0.021	14 0.103	14 0.020	14 0.089	14 0.082			9 0.020
	B97D3									9 0.016
Moller Plesset perturbation	MP2	16 0.185	16 0.047	16 0.176	16 0.045	14 0.181	16 0.172			15 0.018
	MP2=FULL									9 0.013
	MP3									9 0.012
	MP3=FULL									9 0.013
	MP4									5 0.017
	MP4=FULL									5 0.015
	B2PLYP									9 0.011
	B2PLYP=FULL									9 0.011
	B2PLYP=FULLultrafine									9 0.011
Configuration interaction	CID									9 0.020
	CISD									9 0.019
Quadratic configuration interaction	QCISD									9 0.010
	QCISD(T)									5 0.016
	QCISD(T)=FULL									5 0.013
	QCISD(TQ)									1 0.003
Coupled Cluster	CCD									9 0.012
	CCSD									9 0.010
	CCSD=FULL									9 0.011
	CCSD(T)									5 0.016
	CCSD(T)=FULL									5 0.013

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.