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 rLiF

Species with coordinate rLiF

Species	Name
LiF	lithium fluoride

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	1 0.053
	PM3	3 0.205
	PM6	1 0.201
composite	G2	2 0.009
	G3	2 0.009
	G3B3	2 0.015
	G3MP2	1 0.009
	G4	1 0.003
	CBS-Q	2 0.001

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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-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	2 0.157	2 0.044	2 0.044	2 0.007	3 0.009	2 0.009	2 0.011	2 0.005	2 0.005	2 0.001	2 0.001	1 0.025	2 0.014	1 0.000	2 0.010	1 0.011	2 0.002	2 0.009	1 0.002	1 0.006		1 0.010	2 0.003
density functional	LSDA	2 0.122	2 0.048	2 0.048	2 0.004	2 0.023	2 0.023	2 0.008	2 0.015	2 0.015	2 0.009		1 0.025	2 0.000	2 0.005		2 0.007	1 0.005		1 0.010	1 0.014
	BLYP	2 0.104	2 0.026	2 0.026	2 0.014	3 0.004	2 0.003	2 0.037	2 0.006	2 0.006	2 0.007	1 0.020	1 0.047	1 0.015	1 0.018		2 0.035	1 0.021		1 0.008	1 0.011		1 0.034	1 0.020
	B1B95	2 0.122	2 0.037	2 0.037	2 0.007	2 0.011	2 0.009	2 0.024	2 0.000	2 0.000	2 0.003		1 0.036	2 0.013	2 0.008		1 0.022	2 0.007		1 0.003	1 0.001			1 0.007
	B3LYP	2 0.125	2 0.040	2 0.040	2 0.004	2 0.012	2 0.012	2 0.023	2 0.004	1 0.004	2 0.001	2 0.008	1 0.035	2 0.008	1 0.007	2 0.003	1 0.021	2 0.009	2 0.001	1 0.000	1 0.001		1 0.020	1 0.007
	B3LYPultrafine		1 0.040			2 0.012	1 0.012	1 0.023	1 0.004		1 0.000	1 0.008	1 0.034	1 0.008	1 0.006		1 0.022	1 0.001		1 0.000	1 0.001		1 0.020	1 0.007
	B3PW91	1 0.119	2 0.035	2 0.035	2 0.010	2 0.007	2 0.007	2 0.025	2 0.001	1 0.001	2 0.004	1 0.011	1 0.039	1 0.015	1 0.011		2 0.024	1 0.011		1 0.006	1 0.003		1 0.024	1 0.010
	mPW1PW91	1 0.123	2 0.039	1 0.039	2 0.007	2 0.010	2 0.010	2 0.021	2 0.003	2 0.002	2 0.001	1 0.007	1 0.035	1 0.012	1 0.007		2 0.020	1 0.008		1 0.003	1 0.001		1 0.019	1 0.006
	M06-2X	1 0.143	1 0.040	2 0.040	1 0.002	2 0.015	1 0.015	1 0.014	1 0.008	1 0.008	1 0.003	1 0.000	1 0.029	1 0.007	1 0.002		1 0.013	1 0.002		1 0.002	1 0.003		1 0.013	1 0.002
	PBEPBE	1 0.101	2 0.026	1 0.026	1 0.016	2 0.002	2 0.002	2 0.035	2 0.006	2 0.006	2 0.009	2 0.019	1 0.045	2 0.018	2 0.017		1 0.033	1 0.020		1 0.011	1 0.010		1 0.033	1 0.018
	PBEPBEultrafine		1 0.026			2 0.001	1 0.001	1 0.035	1 0.006		1 0.009	1 0.019	1 0.044	1 0.019	1 0.016		1 0.034	1 0.019		1 0.011	1 0.010		1 0.033	1 0.018
	PBE1PBE	1 0.125	1 0.040	1 0.040	1 0.006	1 0.011	1 0.011	1 0.020	1 0.004	1 0.004	1 0.000	1 0.006	1 0.033	1 0.011	1 0.006		1 0.019	1 0.006		1 0.002	1 0.002		1 0.019	1 0.005
	HSEh1PBE	1 0.125	2 0.040	1 0.040	1 0.005	2 0.011	1 0.011	1 0.020	1 0.004	1 0.004	1 0.000	1 0.007	1 0.034	1 0.010	2 0.006		1 0.019	1 0.007		1 0.002	1 0.001		1 0.019	1 0.005
	TPSSh	1 0.111	1 0.034	1 0.034	1 0.009	1 0.008	1 0.007	1 0.011	1 0.001	1 0.001	2 0.003	1 0.011	1 0.038	1 0.014	1 0.003	1 0.001	1 0.024	1 0.012	1 0.002	1 0.005	1 0.003		1 0.024	1 0.010
	wB97X-D	1 0.117	1 0.031	2 0.028	1 0.017	2 0.003	1 0.000	2 0.027	1 0.011	2 0.008	1 0.013	1 0.023	2 0.038	2 0.019	2 0.017	1 0.010	1 0.034	2 0.017	1 0.012				1 0.034	1 0.021
	B97D3	1 0.087	2 0.015	1 0.016	1 0.028	2 0.010	1 0.010	2 0.045	1 0.018	2 0.019	1 0.020	2 0.031	2 0.055	1 0.030	2 0.029	1 0.019	1 0.045	2 0.032	1 0.022				1 0.043	1 0.030
		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-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1 0.126	2 0.033	2 0.033	2 0.021	4 0.005	2 0.006	2 0.045	3 0.005	2 0.006	1 0.020	1 0.028	2 0.048	2 0.026	2 0.024	2 0.018	2 0.046	4 0.028	2 0.023	1 0.016	1 0.001		1 0.045	1 0.030
	MP2=FULL	1 0.127	2 0.033	1 0.033	1 0.021	3 0.002	2 0.003	2 0.024	2 0.003	1 0.003	1 0.015	1 0.020	1 0.047	1 0.025	2 0.012	2 0.003	2 0.020	3 0.015	1 0.000	1 0.013	1 0.005		1 0.032	1 0.013
	MP3					2 0.001		1 0.001				1 0.015	1 0.039	1 0.021	1 0.013					1 0.010	1 0.008		1 0.032	1 0.016
	MP3=FULL		1 0.040	1 0.040	1 0.016	1 0.004	1 0.002	1 0.003	1 0.003	1 0.003	1 0.008	1 0.007	1 0.038	1 0.020	1 0.005		1 0.006	1 0.004		1 0.007	1 0.002		1 0.018	1 0.002
	MP4		1 0.026			2 0.009			2 0.008	1 0.008		1 0.029	1 0.048	1 0.029	2 0.024		1 0.049	1 0.033		1 0.019	1 0.019		1 0.048	1 0.032
	MP4=FULL		1 0.026			1 0.005				1 0.005		1 0.021		1 0.027	1 0.016		1 0.017	1 0.019		1 0.016	1 0.010		1 0.032	1 0.013
	B2PLYP	1 0.122	1 0.039	1 0.039	1 0.008	1 0.008	1 0.008	1 0.028	1 0.002	1 0.002	1 0.005	1 0.013	1 0.037	1 0.013	1 0.003		1 0.027	2 0.014		1 0.004	1 0.004		1 0.026	1 0.013
	B2PLYP=FULL	1 0.122	1 0.039	1 0.039	1 0.008	1 0.000	1 0.009	1 0.021	1 0.003	1 0.003	1 0.003	1 0.010	1 0.036	1 0.012	1 0.008		1 0.019	1 0.010		1 0.003	1 0.001		1 0.023	1 0.008
	B2PLYP=FULLultrafine	1 0.121	1 0.039	1 0.039	1 0.008	1 0.009	1 0.009	1 0.022	1 0.003	1 0.003	1 0.003	1 0.010	1 0.036	1 0.013	1 0.008		1 0.019	1 0.010				1 0.005	1 0.023	1 0.008
Configuration interaction	CID		1 0.038	1 0.038	1 0.018	2 0.002			1 0.001			1 0.014		1 0.022	1 0.013					1 0.010	1 0.007		1 0.032	1 0.016
	CISD		1 0.035	1 0.035	1 0.019	2 0.003			1 0.002			1 0.016		1 0.024	1 0.014					1 0.012	1 0.009		1 0.034	1 0.017
		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-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		2 0.031	1 0.031	1 0.023	2 0.006	1 0.006	2 0.041	2 0.005	2 0.005	1 0.018	1 0.021	1 0.045	2 0.026	2 0.019		1 0.041	1 0.024		1 0.016	1 0.013		1 0.040	1 0.024
	QCISD(T)					2 0.006			2 0.006			1 0.024	1 0.046	1 0.026	1 0.020		1 0.043	1 0.027		1 0.016	1 0.015		1 0.042	1 0.026
	QCISD(T)=FULL					1 0.002		1 0.017				1 0.015		1 0.025	1 0.012	1 0.002	1 0.012	1 0.013	1 0.007	1 0.013	1 0.006		1 0.027	1 0.007
Coupled Cluster	CCD		1 0.037	1 0.037	1 0.019	3 0.002	1 0.003	1 0.036	2 0.002	1 0.002	1 0.015	1 0.018	1 0.042	2 0.023	1 0.016		1 0.037	1 0.020		1 0.012	1 0.010		1 0.035	1 0.020
	CCSD					2 0.005	1 0.004	1 0.038	2 0.004	1 0.004	1 0.016	1 0.020	1 0.043	1 0.025	1 0.017	1 0.009	1 0.039	1 0.022	1 0.013	1 0.014	1 0.012		1 0.037	1 0.021
	CCSD=FULL					2 0.001					1 0.011	1 0.011	2 0.042	2 0.023	2 0.009	2 0.006	2 0.009	2 0.008	2 0.012	2 0.011	2 0.003		1 0.023	1 0.003
	CCSD(T)		1 0.031			2 0.006	2 0.006	2 0.041	2 0.005	2 0.005	1 0.018	2 0.024	1 0.045	2 0.026	2 0.020	1 0.013	2 0.042	2 0.026	1 0.018	1 0.016	1 0.015		1 0.041	1 0.026
	CCSD(T)=FULL					1 0.002						1 0.015	1 0.044	1 0.025	1 0.012	1 0.003	1 0.012	1 0.013	1 0.008	1 0.013	1 0.005		1 0.026	1 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-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	2 0.145	2 0.113	2 0.036	2 0.042	2 0.042	2 0.037			2 0.006
density functional	BLYP									1 0.014
	B1B95	2 0.135	1 0.108							1 0.003
	B3LYP	2 0.137	2 0.112	2 0.020	2 0.026	2 0.036	2 0.038			2 0.002
	B3LYPultrafine									1 0.002
	B3PW91									1 0.005
	mPW1PW91									1 0.001
	M06-2X									1 0.000
	PBEPBE									2 0.009
	PBEPBEultrafine									1 0.012
	PBE1PBE									1 0.000
	HSEh1PBE									1 0.001
	TPSSh									1 0.004
	wB97X-D	1 0.139	1 0.112	1 0.024	1 0.029	1 0.051	1 0.051			1 0.016
	B97D3									1 0.024
Moller Plesset perturbation	MP2	2 0.162	2 0.137	2 0.011	2 0.018	2 0.061	2 0.058			2 0.016
	MP2=FULL									1 0.013
	MP3									1 0.009
	MP3=FULL									1 0.002
	MP4									1 0.020
	MP4=FULL									1 0.012
	B2PLYP									1 0.006
	B2PLYP=FULL									1 0.004
	B2PLYP=FULLultrafine									1 0.004
Configuration interaction	CID									1 0.009
	CISD									1 0.010
Quadratic configuration interaction	QCISD									1 0.014
	QCISD(T)									1 0.016
	QCISD(T)=FULL									1 0.009
Coupled Cluster	CCD									1 0.012
	CCSD									1 0.013
	CCSD=FULL									1 0.006
	CCSD(T)									1 0.016
	CCSD(T)=FULL									1 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.