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 rFSi

Species with coordinate rFSi

Species	Name
SiF2	Silicon difluoride
SiF	silicon monofluoride
SiF3	Silicon trifluoride radical

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	7 0.042
	PM3	11 0.015
	PM6	6 0.017
composite	G2	7 0.008
	G3	7 0.008
	G3B3	7 0.026
	G3MP2	1 0.006
	G4	8 0.014
	CBS-Q	7 0.014

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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-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	9 0.028	9 0.043	9 0.008	9 0.090	11 0.006	9 0.007	9 0.013	9 0.006	9 0.006	9 0.009	2 0.009	8 0.010	9 0.046	9 0.005	6 0.014	9 0.031	9 0.006	6 0.014	4 0.011	2 0.015	4 0.010	3 0.014	2 0.030	10 0.008
	ROHF		5 0.041	5 0.007	5 0.087	5 0.008	5 0.008	5 0.013	5 0.008	5 0.008			3 0.011	5 0.046	5 0.004	2 0.014	5 0.032	5 0.005	2 0.014			1 0.014
density functional	LSDA	7 0.072	4 0.021	7 0.021	7 0.117	7 0.027	7 0.027	7 0.038	7 0.030	7 0.030	7 0.010		4 0.040	7 0.064	7 0.023	2 0.012	7 0.061	7 0.023	2 0.012	1 0.010	2 0.009	1 0.013	3 0.012
	BLYP	9 0.090	9 0.090	9 0.039	9 0.139	13 0.045	9 0.048	9 0.065	9 0.055	9 0.055	9 0.032	2 0.045	6 0.066	9 0.085	9 0.049		6 0.088	6 0.051		1 0.033	2 0.039	1 0.035	3 0.040	2 0.087	2 0.050
	B1B95	9 0.059	2 0.008	9 0.019	9 0.110	9 0.024	9 0.024	9 0.035	9 0.027	9 0.027	9 0.011	2 0.015	6 0.036	9 0.062	9 0.020	2 0.009	7 0.057	11 0.019	2 0.009	1 0.008	2 0.010	1 0.010	3 0.011	2 0.055	2 0.019
	B3LYP	9 0.067	9 0.071	9 0.024	9 0.118	9 0.031	9 0.031	9 0.044	9 0.036	9 0.036	9 0.016	2 0.024	8 0.045	9 0.069	9 0.029	6 0.019	9 0.066	9 0.029	6 0.019	4 0.020	2 0.018	4 0.022	3 0.019	2 0.065	2 0.029
	B3LYPultrafine		6 0.072			9 0.031	6 0.032	6 0.045	6 0.037		2 0.012	2 0.024	6 0.045	6 0.069	6 0.030		6 0.066	10 0.026		1 0.015	2 0.018	1 0.017	3 0.019	2 0.065	2 0.029
	B3PW91	9 0.067	9 0.071	9 0.024	9 0.117	9 0.029	9 0.029	9 0.041	9 0.033	9 0.033	9 0.015	2 0.021	6 0.041	9 0.068	9 0.025		6 0.063	8 0.024		1 0.012	2 0.015	1 0.014	3 0.016	2 0.062	2 0.025
	mPW1PW91	9 0.061	9 0.067	9 0.021	9 0.113	9 0.025	9 0.025	9 0.037	9 0.029	9 0.029	9 0.012	2 0.016	6 0.037	9 0.064	9 0.021		8 0.058	8 0.022		1 0.008	2 0.010	1 0.010	3 0.011	2 0.057	2 0.020
	M06-2X	8 0.055	8 0.055	12 0.012	8 0.105	8 0.022	8 0.022	8 0.033	8 0.025	8 0.025	10 0.009	8 0.013	6 0.032	8 0.059	10 0.017		8 0.053	10 0.017		1 0.006	2 0.008	1 0.008	3 0.009	2 0.052	2 0.016
	PBEPBE	9 0.087	9 0.089	9 0.037	9 0.136	9 0.044	9 0.044	9 0.059	9 0.050	9 0.050	9 0.030	2 0.039	6 0.060	9 0.083	9 0.043	2 0.031	8 0.082	8 0.045	2 0.031	1 0.029	2 0.033	1 0.031	3 0.034	2 0.081	2 0.044
	PBEPBEultrafine		6 0.089			6 0.045	6 0.045	6 0.059	6 0.051		2 0.026	2 0.039	6 0.060	6 0.083	6 0.044		6 0.082	6 0.045		1 0.029	2 0.033	1 0.031	3 0.034	2 0.081	2 0.044
	PBE1PBE	6 0.068	2 0.011	6 0.022	6 0.114	6 0.027	6 0.027	6 0.038	6 0.030	6 0.030	6 0.013	2 0.017	6 0.037	6 0.065	6 0.022		6 0.059	6 0.022		1 0.009	2 0.011	1 0.011	3 0.012	2 0.058	2 0.021
	HSEh1PBE	8 0.064	8 0.066	8 0.020	8 0.113	9 0.026	8 0.026	8 0.038	8 0.030	8 0.030	8 0.012	2 0.017	6 0.038	8 0.064	8 0.023		8 0.059	8 0.023		1 0.009	2 0.011	1 0.011	3 0.013	2 0.058	2 0.021
	TPSSh	3 0.057	6 0.076	6 0.029	6 0.121	10 0.031	6 0.034	10 0.041	6 0.038	3 0.034	7 0.019	2 0.024	6 0.045	6 0.072	10 0.028	3 0.019	6 0.067	6 0.031	3 0.020	1 0.016	2 0.019	1 0.018	3 0.020	2 0.065	2 0.029
	wB97X-D	6 0.067	6 0.068	10 0.022	6 0.113	10 0.027	6 0.028	10 0.036	6 0.032	10 0.030	6 0.014	2 0.017	10 0.035	10 0.051	10 0.023	3 0.011	6 0.060	10 0.022	3 0.011	1 0.007	2 0.011	1 0.009	3 0.011	2 0.058	2 0.021
	B97D3	2 0.074	7 0.088	2 0.029	2 0.130	7 0.043	2 0.039	7 0.058	2 0.046	7 0.049	2 0.024	10 0.085	7 0.056	2 0.078	7 0.041	2 0.031	2 0.079	7 0.040	2 0.032		2 0.030		2 0.032	2 0.078	8 0.042
		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-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	9 0.042	9 0.063	9 0.019	9 0.118	15 0.029	9 0.031	9 0.046	13 0.026	9 0.027	13 0.014	2 0.022	8 0.040	9 0.068	11 0.022	6 0.014	9 0.067	11 0.025	6 0.015	4 0.016	2 0.016	4 0.017	3 0.017	2 0.067	2 0.025
	MP2=FULL	9 0.042	9 0.063	9 0.019	9 0.118	11 0.029	9 0.031	9 0.044	9 0.026	9 0.026	13 0.010	2 0.019	6 0.039	9 0.067	11 0.020	6 0.008	8 0.066	12 0.019	6 0.007	4 0.013	2 0.011	4 0.014	3 0.014	2 0.065	2 0.018
	ROMP2	3 0.063		3 0.024	3 0.119	3 0.036	3 0.036	3 0.047	3 0.031	3 0.031	3 0.019		3 0.042	3 0.070	3 0.026		3 0.068					1 0.014	1 0.016
	MP3					7 0.025		8 0.028					4 0.028	4 0.062	4 0.014					1 0.001	2 0.002	1 0.001	3 0.003
	MP3=FULL		4 0.061	4 0.019	4 0.112	8 0.023	4 0.027	8 0.030	4 0.020	4 0.020	4 0.005		4 0.027	4 0.061	4 0.011		4 0.054	4 0.010		1 0.003	2 0.003	1 0.001	3 0.001
	MP4		9 0.073			9 0.035				9 0.030			4 0.043	4 0.075	9 0.024		4 0.072	4 0.030		1 0.017	2 0.019	1 0.018	3 0.021
	MP4=FULL		4 0.074			4 0.037				4 0.032				4 0.074	4 0.024		4 0.070	4 0.025		1 0.014	2 0.014	1 0.016	3 0.018
	B2PLYP	6 0.062	6 0.067	6 0.022	6 0.117	8 0.028	6 0.030	6 0.043	6 0.032	6 0.032	8 0.014	2 0.022	6 0.042	6 0.068	8 0.026		6 0.065	8 0.025		1 0.013	2 0.016	1 0.015	3 0.017	2 0.064	2 0.025
	B2PLYP=FULL	6 0.063	6 0.064	6 0.022	6 0.117	6 0.029	6 0.030	6 0.041	6 0.032	6 0.032	6 0.014	2 0.021	6 0.041	6 0.068	6 0.025		6 0.064	6 0.026		1 0.012	2 0.014	1 0.014	3 0.016	2 0.064	2 0.024
	B2PLYP=FULLultrafine	6 0.063	6 0.067	6 0.022	6 0.117	12 0.030	6 0.030	6 0.043	6 0.032	6 0.032	6 0.014	2 0.021	6 0.041	12 0.068	12 0.025		6 0.064	12 0.025		1 0.013	2 0.014	1 0.014	3 0.016	2 0.064	2 0.024
Configuration interaction	CID		7 0.057	7 0.015	7 0.109	7 0.022			7 0.015			2 0.004		2 0.055	2 0.005					1 0.002	2 0.002	1 0.000	3 0.001	2 0.049	2 0.006
	CISD		7 0.060	7 0.018	7 0.111	7 0.023			7 0.017			2 0.005		2 0.056	2 0.006					1 0.000	2 0.001	1 0.002	3 0.002	2 0.050	2 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(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		7 0.067	7 0.023	7 0.122	9 0.030	7 0.032	7 0.043	7 0.025	7 0.025	9 0.013	2 0.016	6 0.035	7 0.069	9 0.017		6 0.064	8 0.019		1 0.008	2 0.009	1 0.009	3 0.011	2 0.063	2 0.018
	QCISD(T)					7 0.033			6 0.028			2 0.020	6 0.039	7 0.071	7 0.022		7 0.067	7 0.024		1 0.011	2 0.014	1 0.013	3 0.015	2 0.067	2 0.022
	QCISD(T)=FULL					6 0.032		6 0.043				2 0.018		4 0.071	6 0.019	3 0.005	6 0.065	6 0.020	3 0.005	1 0.009	2 0.008	1 0.011	3 0.012	2 0.064	2 0.016
	QCISD(TQ)					1 0.030		1 0.037						1 0.069	1 0.017	1 0.009	1 0.060	1 0.019	1 0.009
	QCISD(TQ)=FULL					1 0.030		1 0.037						1 0.069	1 0.015	1 0.003	1 0.059	1 0.015	1 0.002
Coupled Cluster	CCD		7 0.061	7 0.018	7 0.114	9 0.025	7 0.027	7 0.037	7 0.021	7 0.021	7 0.010	2 0.012	6 0.031	7 0.063	7 0.014		7 0.058	7 0.016		4 0.008	2 0.005	4 0.008	3 0.006	2 0.057	2 0.014
	CCSD					11 0.027	2 0.024	2 0.041	2 0.021	2 0.021	8 0.011	2 0.014	6 0.033	8 0.065	10 0.015	3 0.005	6 0.061	8 0.017	3 0.006	4 0.009	2 0.007	4 0.010	3 0.008	2 0.060	2 0.016
	CCSD=FULL					8 0.026					8 0.007	2 0.011	6 0.032	6 0.065	8 0.013	3 0.001	6 0.059	8 0.013	3 0.002	4 0.006	2 0.002	4 0.008	3 0.005	2 0.058	2 0.009
	CCSD(T)					6 0.032	6 0.032	2 0.044	6 0.027	2 0.024	2 0.010	2 0.019	6 0.038	7 0.070	7 0.021	3 0.010	7 0.066	7 0.023	3 0.011	4 0.014	2 0.013	4 0.015	3 0.014	2 0.065	2 0.021
	CCSD(T)=FULL					9 0.031						2 0.017	8 0.036	6 0.069	8 0.018	3 0.003	8 0.064	8 0.018	3 0.003	4 0.010	2 0.007	4 0.012	3 0.011	2 0.063	2 0.015
		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-pV(T+d)Z	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	9 0.108	9 0.014	9 0.106	9 0.016	9 0.073	9 0.088			10 0.080
density functional	BLYP									2 0.040
	B1B95									2 0.010
	B3LYP	9 0.139	9 0.043	9 0.138	9 0.046	9 0.102	9 0.116			10 0.080
	B3LYPultrafine									2 0.019
	B3PW91									2 0.015
	mPW1PW91									2 0.011
	M06-2X									2 0.008
	PBEPBE									10 0.083
	PBEPBEultrafine									2 0.033
	PBE1PBE									2 0.011
	HSEh1PBE									2 0.012
	TPSSh									2 0.019
	wB97X-D	6 0.132	6 0.039	6 0.132	6 0.042	6 0.098	6 0.110			2 0.012
	B97D3									2 0.030
Moller Plesset perturbation	MP2	9 0.151	9 0.048	9 0.148	9 0.050	9 0.111	9 0.124			10 0.080
	MP2=FULL									2 0.012
	B2PLYP									2 0.015
	B2PLYP=FULL									2 0.015
	B2PLYP=FULLultrafine									2 0.015
Configuration interaction	CID									2 0.003
	CISD									2 0.002
Quadratic configuration interaction	QCISD									2 0.008
	QCISD(T)									2 0.011
	QCISD(T)=FULL									2 0.009
Coupled Cluster	CCD									2 0.004
	CCSD									2 0.005
	CCSD=FULL									2 0.004
	CCSD(T)									2 0.010
	CCSD(T)=FULL									2 0.008

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.