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 rHF

Species with coordinate rHF

Species	Name
HF	Hydrogen 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	3 0.134
	PM3	6 0.016
	PM6	2 0.043
composite	G2	4 0.007
	G3	4 0.007
	G3B3	4 0.067
	G3MP2	1 0.006
	G4	2 0.003
	CBS-Q	4 0.017

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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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	4 0.030	4 0.025	4 0.025	4 0.006	5 0.008	4 0.023	4 0.023	4 0.030	4 0.030	4 0.028	3 0.026	1 0.020	3 0.027	4 0.022	4 0.027	4 0.028	4 0.025	4 0.026	4 0.028	2 0.015	2 0.019	2 0.020	2 0.026	4 0.026
	ROHF		1 0.028	1 0.028	1 0.006	2 0.009	1 0.030	1 0.010	1 0.039	1 0.037		1 0.037		1 0.032	1 0.027	1 0.034	1 0.035	1 0.032	1 0.033	1 0.035				1 0.033	1 0.033
density functional	LSDA	3 0.076	3 0.062	3 0.062	3 0.044	3 0.025	3 0.015	3 0.019	3 0.017	3 0.011	3 0.010	1 0.014	1 0.014	1 0.016	3 0.019	3 0.013	1 0.013	3 0.018	1 0.016	1 0.014
	BLYP	4 0.085	4 0.070	4 0.070	4 0.051	6 0.027	4 0.019	4 0.021	4 0.018	4 0.012	4 0.012	2 0.014	1 0.016	2 0.017	4 0.023	4 0.015	1 0.015	3 0.020	2 0.017	1 0.016				2 0.019	2 0.016
	B1B95	4 0.064	4 0.050	4 0.050	4 0.031	4 0.013	4 0.007	4 0.005	4 0.005	4 0.007	4 0.005	2 0.007	1 0.000	2 0.004	4 0.005	4 0.004	2 0.004	4 0.003	4 0.004	2 0.004				2 0.003	2 0.005
	B3LYP	4 0.069	4 0.056	4 0.056	4 0.036	4 0.018	4 0.007	4 0.009	4 0.006	3 0.004	4 0.002	3 0.005	1 0.006	3 0.005	4 0.010	4 0.004	4 0.003	4 0.007	5 0.006	4 0.004	2 0.010	2 0.006	1 0.005	2 0.007	2 0.005
	B3LYPultrafine	1 0.079	2 0.056	1 0.052	1 0.033	4 0.018	2 0.007	2 0.009	2 0.006	1 0.003	2 0.002	2 0.004	1 0.006	2 0.006	2 0.010	2 0.004	1 0.005	2 0.007	3 0.004	1 0.006				2 0.007	2 0.005
	B3PW91	3 0.062	4 0.050	4 0.050	4 0.032	4 0.014	4 0.004	4 0.006	4 0.005	3 0.007	4 0.004	2 0.006	1 0.003	2 0.004	4 0.006	4 0.004	1 0.002	3 0.005	3 0.004	1 0.003				2 0.004	2 0.004
	mPW1PW91	3 0.058	4 0.048	3 0.049	4 0.029	4 0.012	4 0.004	4 0.005	4 0.006	4 0.009	4 0.006	2 0.008	1 0.000	2 0.005	4 0.004	4 0.006	1 0.000	3 0.004	2 0.006	1 0.001				2 0.004	2 0.006
	M06-2X	2 0.057	2 0.050	4 0.050	2 0.030	3 0.013	2 0.003	2 0.004	2 0.005	2 0.007	3 0.004	3 0.005	1 0.001	2 0.004	2 0.004	3 0.003	1 0.001	2 0.004	3 0.003	1 0.002				2 0.004	2 0.004
	PBEPBE	3 0.076	4 0.065	3 0.066	3 0.048	4 0.026	4 0.014	4 0.017	4 0.014	4 0.008	4 0.009	3 0.011	1 0.013	2 0.014	4 0.018	4 0.011	2 0.011	2 0.016	3 0.014	2 0.011				2 0.015	2 0.013
	PBEPBEultrafine	1 0.089	2 0.065	1 0.062	1 0.042	3 0.026	2 0.014	2 0.017	2 0.014	1 0.011	2 0.009	2 0.010	1 0.013	2 0.014	2 0.019	2 0.011	1 0.013	2 0.016	2 0.013	1 0.014				2 0.015	2 0.013
	PBE1PBE	2 0.061	2 0.049	2 0.049	2 0.030	3 0.013	2 0.010	2 0.005	2 0.006	2 0.008	2 0.006	2 0.007	1 0.001	2 0.004	2 0.004	2 0.005	1 0.001	2 0.004	2 0.005	1 0.001				2 0.004	2 0.005
	HSEh1PBE	2 0.062	4 0.050	2 0.050	2 0.031	4 0.013	2 0.003	3 0.004	2 0.005	2 0.007	2 0.005	2 0.006	1 0.002	2 0.004	2 0.005	4 0.005	1 0.001	2 0.004	2 0.005	1 0.002				2 0.004	2 0.005
	TPSSh	2 0.071	2 0.055	2 0.055	2 0.036	3 0.018	2 0.008	3 0.017	2 0.007	2 0.005	4 0.016	2 0.006		2 0.007	2 0.011	3 0.019	2 0.005	2 0.009	2 0.006	2 0.005				2 0.008	2 0.006
	wB97X-D	2 0.062	2 0.045	4 0.036	2 0.028	4 0.014	2 0.004	4 0.016	2 0.007	4 0.020	2 0.007	2 0.008		4 0.019	4 0.016	4 0.019	2 0.008	2 0.004	4 0.019	2 0.008				2 0.004	2 0.007
	B97D3	2 0.078	4 0.058	2 0.059	2 0.040	4 0.020	2 0.008	4 0.010	2 0.008	4 0.004	2 0.003	4 0.005		4 0.007	2 0.012	4 0.005	2 0.005	2 0.009	4 0.007	2 0.005				2 0.009	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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	4 0.046	5 0.043	5 0.043	5 0.031	8 0.017	5 0.007	5 0.009	7 0.018	5 0.013	5 0.009	4 0.009	1 0.000	4 0.009	5 0.006	6 0.008	5 0.010	5 0.008	6 0.008	5 0.009	2 0.003	2 0.001	2 0.000	2 0.008	2 0.009
	MP2=FULL	4 0.046	5 0.043	4 0.043	4 0.031	6 0.016	5 0.006	5 0.009	5 0.010	4 0.015	5 0.009	3 0.011	1 0.001	3 0.008	5 0.006	6 0.009	5 0.011	5 0.007	5 0.007	5 0.010	2 0.003	2 0.001	3 0.000	2 0.008	2 0.011
	ROMP2	1 0.028	1 0.043	1 0.043	1 0.031	1 0.015	1 0.009	1 0.007	1 0.016	1 0.021	1 0.014	1 0.018		1 0.012	1 0.009	1 0.014		1 0.007						1 0.008	1 0.013
	MP3	1 0.069	1 0.041	1 0.041	1 0.027	4 0.015	1 0.002	2 0.024	1 0.003	1 0.008	1 0.006	1 0.005	1 0.005	1 0.000	1 0.000	1 0.004	1 0.005	1 0.003	1 0.001	1 0.004
	MP3=FULL					2 0.016		2 0.024						1 0.000	1 0.000	1 0.005
	MP4	1 0.074	4 0.044	1 0.045	1 0.031	4 0.018	1 0.004	1 0.009	2 0.001	3 0.016	1 0.003	1 0.002	1 0.001	1 0.005	1 0.003	3 0.007	1 0.001	1 0.008	1 0.006	1 0.002
	MP4=FULL	1 0.074	1 0.045	1 0.045	1 0.031	1 0.018	1 0.004	1 0.009	1 0.001	1 0.004	1 0.004	1 0.001	1 0.000	1 0.005	1 0.002	1 0.000	1 0.000	1 0.008	1 0.004	1 0.001
	B2PLYP	3 0.061	3 0.048	3 0.048	3 0.031	5 0.015	3 0.005	3 0.007	3 0.005	3 0.007	4 0.004	3 0.006	1 0.003	3 0.005	3 0.005	5 0.016	1 0.002	3 0.006	4 0.005	1 0.003				2 0.005	2 0.006
	B2PLYP=FULL	3 0.061	3 0.046	3 0.048	3 0.031	3 0.015	3 0.005	3 0.007	3 0.005	3 0.007	3 0.005	2 0.007		3 0.005	3 0.005	3 0.005		3 0.006	3 0.005					2 0.005	2 0.006
	B2PLYP=FULLultrafine	2 0.057	2 0.049	2 0.049	2 0.032	2 0.015	2 0.004	2 0.007	2 0.006	2 0.009	2 0.006	2 0.007		2 0.005	3 0.005	3 0.005		2 0.005	3 0.005					2 0.005	2 0.006
Configuration interaction	CID	1 0.077	3 0.041	3 0.041	3 0.028	4 0.014	1 0.001	1 0.004	4 0.014	1 0.009	1 0.007	2 0.016	1 0.007	1 0.001	2 0.008	3 0.012	1 0.007	1 0.001	1 0.003	1 0.006				2 0.008	2 0.012
	CISD	1 0.078	4 0.043	3 0.043	3 0.030	4 0.015		1 0.005	3 0.015	1 0.008	1 0.007	2 0.015	1 0.006	1 0.000	2 0.007	3 0.011	1 0.006	1 0.002	1 0.002	1 0.005				2 0.007	2 0.011
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	1 0.078	5 0.045	5 0.043	4 0.032	6 0.017	5 0.006	5 0.007	5 0.010	5 0.013	5 0.009	3 0.010	1 0.002	3 0.007	5 0.005	6 0.009	1 0.002	3 0.006	4 0.007	1 0.001				2 0.006	2 0.009
	QCISD(T)	1 0.078	1 0.047	1 0.047	1 0.032	4 0.018	2 0.004	2 0.009	3 0.008	1 0.004	1 0.003	2 0.011	1 0.000	2 0.008	4 0.005	4 0.009	1 0.001	3 0.005	3 0.009	1 0.001				2 0.006	2 0.008
	QCISD(T)=FULL					2 0.018		2 0.007				2 0.012			2 0.005	2 0.010	2 0.011	2 0.006	2 0.009	2 0.010				2 0.006	2 0.009
	QCISD(TQ)		1 0.047	1 0.047	1 0.032	1 0.019	1 0.004	1 0.008	1 0.001	1 0.004	1 0.003	1 0.000	1 0.001	1 0.004	1 0.003	1 0.000	1 0.001	1 0.007	1 0.004	1 0.000
	QCISD(TQ)=FULL					1 0.019		1 0.008							1 0.003	1 0.001	1 0.002	1 0.007	1 0.002	1 0.000
Coupled Cluster	CCD	1 0.077	5 0.043	4 0.043	4 0.029	6 0.016	5 0.006	5 0.007	5 0.011	4 0.016	4 0.011	3 0.012	1 0.004	3 0.008	5 0.006	5 0.011	1 0.004	4 0.007	4 0.010	1 0.003				2 0.007	2 0.010
	CCSD	1 0.078	1 0.045	1 0.045	1 0.031	5 0.017	4 0.005	4 0.007	4 0.008	3 0.013	4 0.008	3 0.011	1 0.003	3 0.007	4 0.004	5 0.007	3 0.010	3 0.006	4 0.007	3 0.009			1 0.003	2 0.006	2 0.010
	CCSD=FULL	1 0.078	1 0.045	1 0.045	1 0.031	4 0.017	1 0.003	1 0.007	1 0.000	1 0.005	4 0.008	3 0.011	1 0.004	3 0.007	3 0.005	4 0.009	3 0.011	3 0.006	4 0.007	3 0.010			1 0.004	2 0.006	2 0.011
	CCSD(T)	1 0.078	1 0.047	1 0.047	1 0.032	3 0.018	3 0.005	3 0.007	3 0.008	3 0.011	2 0.009	3 0.009	1 0.001	2 0.008	4 0.005	4 0.009	4 0.010	4 0.006	4 0.008	4 0.009	2 0.003	2 0.000	3 0.000	2 0.006	2 0.008
	CCSD(T)=FULL	1 0.078	1 0.047	1 0.047	1 0.032	4 0.018	1 0.004	1 0.008	1 0.001	1 0.005	1 0.003	2 0.012	1 0.002	2 0.008	3 0.005	3 0.008	4 0.011	3 0.006	3 0.007	4 0.010	2 0.002	2 0.000	3 0.001	2 0.006	2 0.009
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	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	4 0.007	4 0.018	4 0.009	4 0.021	4 0.005	4 0.005			4 0.033
	ROHF									1 0.034
density functional	LSDA	1 0.044	1 0.027	1 0.040	1 0.023	1 0.040	1 0.040
	BLYP	1 0.045	1 0.028	1 0.040	1 0.024	1 0.045	1 0.045			2 0.015
	B1B95	2 0.028	1 0.012	1 0.021	1 0.007	1 0.026	1 0.026			2 0.005
	B3LYP	4 0.031	4 0.014	4 0.027	4 0.010	4 0.031	4 0.031			4 0.016
	B3LYPultrafine	1 0.033	1 0.018	1 0.028	1 0.014	1 0.032	1 0.032			2 0.004
	B3PW91	1 0.029	1 0.014	1 0.025	1 0.010	1 0.029	1 0.029			2 0.004
	mPW1PW91	1 0.026	1 0.012	1 0.022	1 0.008	1 0.026	1 0.026			2 0.006
	M06-2X	1 0.024	1 0.009	1 0.019	1 0.006	1 0.027	1 0.027			2 0.005
	PBEPBE	1 0.041	1 0.024	1 0.035	1 0.020	1 0.041	1 0.041			4 0.017
	PBEPBEultrafine	1 0.041	1 0.024	1 0.035	1 0.020	1 0.041	1 0.041			2 0.011
	PBE1PBE	1 0.027	1 0.012	1 0.022	1 0.008	1 0.027	1 0.027			2 0.005
	HSEh1PBE	1 0.028	1 0.013	1 0.023	1 0.008	1 0.027	1 0.027			2 0.005
	TPSSh									2 0.005
	wB97X-D	2 0.021	2 0.008	2 0.018	2 0.007	2 0.022	2 0.022			2 0.008
	B97D3									2 0.005
Moller Plesset perturbation	MP2	5 0.028	5 0.015	5 0.024	5 0.012	5 0.028	5 0.028			4 0.021
	MP2=FULL	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033			2 0.010
	ROMP2									1 0.014
	MP3	1 0.031	1 0.017	1 0.025	1 0.012	1 0.029	1 0.029
	MP4	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033
	MP4=FULL	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033
	B2PLYP	1 0.031	1 0.017	1 0.026	1 0.013	1 0.030	1 0.030			2 0.005
	B2PLYP=FULL									2 0.005
	B2PLYP=FULLultrafine									2 0.005
Configuration interaction	CID	1 0.031	1 0.015	1 0.025	1 0.011	1 0.029	1 0.028			2 0.014
	CISD	1 0.032	1 0.016	1 0.026	1 0.011	1 0.030	1 0.030			2 0.013
Quadratic configuration interaction	QCISD	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033			2 0.010
	QCISD(T)	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033			2 0.009
	QCISD(T)=FULL									2 0.009
	QCISD(TQ)	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033
Coupled Cluster	CCD	1 0.033	1 0.018	1 0.027	1 0.013	1 0.031	1 0.031			2 0.012
	CCSD	1 0.034	1 0.019	1 0.028	1 0.014	1 0.032	1 0.032			2 0.010
	CCSD=FULL	1 0.034	1 0.019	1 0.028	1 0.014	1 0.032	1 0.032			2 0.011
	CCSD(T)	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033			2 0.009
	CCSD(T)=FULL	1 0.034	1 0.019	1 0.029	1 0.015	1 0.033	1 0.033			2 0.009

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.