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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Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

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

Comparison of experiment and theory for rBF

Species with coordinate rBF

Species	Name
BF3	Borane, trifluoro-
BHF2	Difluoroborane
BF	Boron monofluoride
B2F4	Diboron tetrafluoride
BClF2	Chlorodifluoroborane
FBO	Boron monofluoride monoxide

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 0.087
	PM3	7 0.026
	PM6	13 0.010
composite	G2	13 0.009
	G3	14 0.009
	G3B3	14 0.007
	G4	13 0.005
	CBS-Q	9 0.008

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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	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	13 0.013	13 0.024	13 0.025	13 0.035	25 0.007	13 0.009	13 0.008	13 0.012	13 0.012	13 0.019	13 0.019	4 0.018	13 0.013	13 0.004	13 0.016	7 0.016	9 0.006	13 0.016	5 0.017	8 0.002	9 0.015	1 0.019	1 0.009	19 0.013
density functional	LSDA	10 0.015	11 0.028	11 0.028	10 0.035	10 0.003	11 0.003	11 0.006	10 0.003	11 0.003	11 0.009	4 0.006	4 0.006	4 0.003	11 0.008	11 0.005	4 0.006	11 0.012	4 0.004	4 0.006	3 0.009	4 0.005	1 0.008
	BLYP	13 0.030	13 0.044	13 0.044	13 0.055	27 0.051	13 0.019	13 0.025	13 0.018	13 0.018	13 0.009	6 0.014	4 0.016	6 0.020	13 0.026	13 0.017	4 0.017	13 0.032	6 0.018	4 0.018	3 0.028	4 0.018	1 0.010	1 0.032	1 0.011
	B1B95	13 0.014	13 0.031	13 0.031	13 0.041	13 0.004	13 0.005	13 0.008	13 0.004	13 0.004	13 0.007	6 0.006	4 0.004	6 0.004	13 0.012	13 0.004	4 0.004	13 0.014	7 0.004	4 0.004	3 0.012	4 0.003	1 0.004	1 0.019	1 0.004
	B3LYP	12 0.017	12 0.033	12 0.033	12 0.042	12 0.008	12 0.008	12 0.012	12 0.006	2 0.000	12 0.005	12 0.004	4 0.005	12 0.007	12 0.014	12 0.005	4 0.006	8 0.019	8 0.007	4 0.006	7 0.016	7 0.007	1 0.002
	B3LYPultrafine	4 0.024	6 0.033	4 0.036	4 0.046	12 0.008	6 0.008	8 0.012	6 0.006	4 0.008	6 0.006	6 0.005	4 0.005	6 0.007	6 0.014	8 0.006	4 0.006	6 0.018	12 0.004	4 0.006	3 0.016	4 0.006	1 0.002
	B3PW91	3 0.003	13 0.034	13 0.034	13 0.044	13 0.007	13 0.007	13 0.011	13 0.005	3 0.001	13 0.005	6 0.005	4 0.004	6 0.005	13 0.014	13 0.004	4 0.005	13 0.018	6 0.005	4 0.005	3 0.015	4 0.005	1 0.002	1 0.022	1 0.001
	mPW1PW91	3 0.001	13 0.032	4 0.036	13 0.041	13 0.005	13 0.005	13 0.007	13 0.003	13 0.003	13 0.007	6 0.006	4 0.004	6 0.004	13 0.011	9 0.004	4 0.004	13 0.015	6 0.004	4 0.004	3 0.013	4 0.004	1 0.005	1 0.020	1 0.004
	M06-2X	6 0.013	6 0.028	24 0.028	6 0.039	13 0.005	6 0.006	6 0.007	6 0.004	6 0.004	6 0.008	16 0.005	4 0.005	6 0.004	6 0.011	6 0.005	4 0.004	6 0.014	6 0.004	4 0.004		1 0.006	1 0.005	1 0.017	1 0.004
	PBEPBE	3 0.014	13 0.043	6 0.043	3 0.054	13 0.017	13 0.017	13 0.022	9 0.015	13 0.015	13 0.007	23 0.011	4 0.013	6 0.016	13 0.024	13 0.013	4 0.014	3 0.028	9 0.015	4 0.015	3 0.026	4 0.015	1 0.009	1 0.033	1 0.010
	PBEPBEultrafine	4 0.034	6 0.042	4 0.045	4 0.057	17 0.017	6 0.017	6 0.022	6 0.015	4 0.017	6 0.008	6 0.011	4 0.013	6 0.016	6 0.024	6 0.013	4 0.014	6 0.029	6 0.015	4 0.015	3 0.026	4 0.015	1 0.009
	PBE1PBE	6 0.016	6 0.032	6 0.032	6 0.041	13 0.005	6 0.006	6 0.008	6 0.004	6 0.004	6 0.007	6 0.006	4 0.004	6 0.004	6 0.012	6 0.005	4 0.004	6 0.016	6 0.004	4 0.004	3 0.013	4 0.004	1 0.005	1 0.020	1 0.004
	HSEh1PBE	6 0.016	16 0.032	6 0.032	6 0.041	13 0.005	6 0.006	15 0.009	6 0.004	6 0.004	6 0.007	6 0.006	4 0.004	6 0.004	6 0.012	16 0.003	4 0.004	6 0.016	6 0.004	4 0.004	3 0.013	4 0.004	1 0.004	1 0.020	1 0.004
	TPSSh	2 0.005	2 0.029	2 0.033	2 0.039	13 0.010	2 0.004	12 0.013	2 0.003	2 0.003	12 0.070	2 0.002		2 0.003	3 0.013	12 0.007		2 0.017	2 0.002			1 0.002	1 0.004
	wB97X-D	3 0.001	3 0.034	21 0.061	3 0.045	21 0.054	3 0.005	21 0.055	3 0.002	21 0.054	3 0.009	3 0.007		21 0.054	21 0.055	21 0.053	1 0.006	3 0.017	21 0.053	1 0.006		1 0.003	1 0.003	1 0.023	1 0.001
	B97D3	2 0.013	20 0.068	2 0.040	2 0.046	20 0.058	2 0.010	20 0.060	2 0.009	20 0.058	2 0.001	20 0.057		20 0.017	2 0.018	20 0.057		2 0.024	20 0.015			1 0.010	1 0.011		10 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)	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	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	3 0.012	13 0.039	13 0.039	13 0.059	32 0.015	13 0.014	23 0.020	31 0.010	13 0.006	6 0.005	7 0.004	5 0.004	13 0.008	13 0.020	17 0.005	5 0.004	9 0.032	8 0.007	5 0.005	7 0.021	8 0.006	1 0.003	1 0.037	1 0.004
	MP2=FULL	7 0.013	9 0.039	7 0.040	7 0.060	14 0.011	9 0.012	9 0.018	13 0.006	3 0.001	7 0.008	7 0.005	5 0.005	7 0.006	9 0.020	8 0.004	5 0.004	9 0.030	7 0.004	5 0.004	7 0.020	8 0.005	1 0.001	1 0.034	1 0.003
	MP3	4 0.016	4 0.036	4 0.036	4 0.055	11 0.009	4 0.010	6 0.010	4 0.003	4 0.003	4 0.005	4 0.007	4 0.007	4 0.002	4 0.016	4 0.003	4 0.006	4 0.025	4 0.002	1 0.009	3 0.014	4 0.004	1 0.004
	MP3=FULL					10 0.007		10 0.009														1 0.009	1 0.007
	MP4	4 0.019	5 0.047	4 0.045	4 0.066	11 0.017	4 0.018	4 0.024	4 0.010	4 0.010	4 0.003	4 0.005	4 0.005	4 0.012	4 0.025	10 0.007	4 0.006	4 0.037	4 0.011	4 0.007	3 0.023	4 0.008	1 0.010
	MP4=FULL	4 0.019	4 0.045	4 0.045	4 0.066	4 0.016	4 0.016	4 0.021	4 0.010	4 0.010	4 0.004	4 0.003	4 0.003	4 0.010	4 0.024	4 0.004	4 0.003	4 0.036	4 0.006	4 0.003	3 0.022	4 0.006	1 0.007
	B2PLYP	4 0.003	4 0.036	4 0.038	4 0.052	9 0.009	4 0.006	4 0.011	4 0.001	4 0.001	4 0.008	4 0.005	2 0.006	4 0.002	4 0.015	10 0.077	2 0.005	4 0.022	4 0.001	2 0.004		1 0.003	1 0.001	1 0.026	1 0.000
	B2PLYP=FULL	4 0.003	4 0.036	4 0.038	4 0.052	4 0.006	4 0.006	4 0.011	4 0.001	4 0.001	4 0.009	4 0.006	2 0.007	4 0.002	4 0.014	4 0.003	2 0.006	4 0.021	4 0.002	2 0.005		1 0.004	1 0.001	1 0.025	1 0.002
	B2PLYP=FULLultrafine	2 0.003	2 0.027	2 0.030	2 0.040	18 0.009	2 0.001	2 0.007	2 0.001	2 0.001	2 0.011	2 0.006		2 0.000	13 0.015	13 0.004		2 0.016	13 0.005			1 0.004	3 0.002
Configuration interaction	CID	4 0.015	7 0.034	7 0.035	7 0.053	13 0.005	4 0.007	4 0.010	11 0.006	4 0.003	4 0.009	6 0.014	4 0.010	4 0.002	6 0.011	6 0.010	4 0.009	4 0.020	4 0.004	1 0.011	3 0.010	4 0.007	1 0.006	1 0.029	1 0.005
	CISD	4 0.016	7 0.036	7 0.037	7 0.055	13 0.006	4 0.008	4 0.011	7 0.005	4 0.002	4 0.008	6 0.013	4 0.010	4 0.001	6 0.012	6 0.009	4 0.009	4 0.022	4 0.004	1 0.009	3 0.011	4 0.006	1 0.004	1 0.031	1 0.003
		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	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	4 0.018	13 0.040	7 0.042	7 0.063	13 0.013	4 0.014	6 0.019	13 0.005	9 0.006	6 0.006	6 0.005	4 0.001	6 0.006	9 0.021	7 0.004	4 0.001	6 0.029	6 0.005	1 0.001	3 0.019	4 0.003	1 0.005	1 0.041	1 0.005
	QCISD(T)	4 0.019	4 0.044	4 0.044	4 0.064	13 0.014	4 0.017	4 0.021	10 0.006	4 0.009	4 0.002	6 0.004	4 0.002	6 0.008	6 0.021	6 0.005	4 0.003	6 0.032	6 0.007	4 0.004	3 0.021	4 0.005	1 0.008	1 0.044	1 0.009
	QCISD(T)=FULL					2 0.006		2 0.012				2 0.007			2 0.014	2 0.006		2 0.024	2 0.004			1 0.001	1 0.005
	QCISD(TQ)	4 0.018	4 0.042	4 0.042	4 0.062	4 0.015	4 0.015	4 0.020	4 0.007	4 0.007	4 0.001	4 0.002	4 0.002	4 0.008	4 0.022	4 0.005	1 0.001	4 0.033	4 0.007		3 0.020	3 0.005
Coupled Cluster	CCD	4 0.016	6 0.035	6 0.036	6 0.055	13 0.010	6 0.011	6 0.014	10 0.003	6 0.004	6 0.008	6 0.007	4 0.004	6 0.004	8 0.017	6 0.005	4 0.003	6 0.026	6 0.004	1 0.004	7 0.017	8 0.001	1 0.001
	CCSD	5 0.015	5 0.043	5 0.043	5 0.065	9 0.013	7 0.013	7 0.017	7 0.004	7 0.004	7 0.006	7 0.006	5 0.003	7 0.005	7 0.019	7 0.004	5 0.002	7 0.030	7 0.004	2 0.002	3 0.018	4 0.002	1 0.003	1 0.039	1 0.004
	CCSD=FULL	5 0.015	5 0.043	5 0.043	5 0.064	7 0.011	5 0.013	5 0.017	5 0.004	5 0.004	7 0.011	7 0.008	5 0.005	7 0.004	7 0.019	7 0.006	5 0.005	7 0.028	7 0.005	2 0.007	3 0.017	4 0.001	1 0.000	1 0.036	1 0.004
	CCSD(T)	4 0.019	4 0.043	4 0.043	4 0.063	13 0.014	12 0.013	7 0.019	10 0.006	7 0.007	6 0.005	7 0.004	4 0.002	6 0.007	7 0.022	7 0.005	4 0.003	7 0.033	7 0.007	4 0.004	8 0.022	9 0.005	1 0.007	1 0.043	1 0.008
	CCSD(T)=FULL	4 0.019	4 0.043	4 0.043	4 0.063	7 0.013	4 0.014	4 0.018	4 0.007	4 0.007	4 0.006	6 0.005	4 0.002	6 0.006	7 0.021	7 0.004	4 0.002	6 0.030	6 0.004	4 0.002	8 0.021	9 0.003	1 0.004	1 0.040	1 0.000
		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	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	13 0.030	13 0.006	13 0.028	13 0.007	13 0.041	13 0.041			21 0.054
density functional	LSDA	4 0.055	4 0.024	4 0.052	4 0.021	4 0.049	4 0.048
	BLYP	4 0.062	4 0.030	4 0.059	4 0.028	4 0.068	4 0.068			3 0.012
	B1B95	11 0.044	10 0.012	4 0.040	4 0.010	4 0.052	4 0.052			3 0.005
	B3LYP	12 0.046	12 0.016	12 0.044	12 0.015	12 0.050	12 0.050			20 0.055
	B3LYPultrafine	4 0.050	4 0.019	4 0.047	4 0.016	4 0.056	4 0.056			2 0.000
	B3PW91	4 0.048	4 0.016	4 0.045	4 0.014	4 0.055	4 0.055			3 0.002
	mPW1PW91	4 0.045	4 0.013	4 0.042	4 0.011	4 0.053	4 0.052			3 0.005
	M06-2X	4 0.039	4 0.010	4 0.036	4 0.007	4 0.052	4 0.052			3 0.006
	PBEPBE	4 0.059	4 0.027	4 0.057	4 0.025	4 0.067	4 0.066			21 0.056
	PBEPBEultrafine	4 0.059	4 0.027	4 0.057	4 0.025	4 0.067	4 0.066			2 0.010
	PBE1PBE	4 0.046	4 0.014	4 0.043	4 0.011	4 0.053	4 0.053			3 0.004
	HSEh1PBE	4 0.047	4 0.014	4 0.044	4 0.012	4 0.054	4 0.053			3 0.004
	TPSSh									2 0.002
	wB97X-D	3 0.047	3 0.011	3 0.043	3 0.008	3 0.056	3 0.056			3 0.003
	B97D3									2 0.009
Moller Plesset perturbation	MP2	13 0.064	13 0.017	13 0.059	13 0.016	13 0.071	13 0.071			21 0.054
	MP2=FULL	5 0.070	5 0.020	5 0.065	5 0.017	5 0.080	5 0.079			3 0.002
	MP3	4 0.059	4 0.013	4 0.054	4 0.010	4 0.068	4 0.067
	MP4	4 0.071	4 0.023	4 0.068	4 0.020	4 0.081	4 0.080
	MP4=FULL	4 0.071	4 0.023	4 0.068	4 0.020	4 0.080	4 0.080
	B2PLYP	2 0.075	2 0.023	2 0.070	2 0.017	2 0.087	2 0.087			3 0.001
	B2PLYP=FULL	2 0.075	2 0.023	2 0.070	2 0.017	2 0.087	2 0.087			3 0.002
	B2PLYP=FULLultrafine									2 0.002
Configuration interaction	CID	4 0.056	4 0.011	4 0.051	4 0.007	4 0.065	4 0.065			3 0.011
	CISD	4 0.058	4 0.012	4 0.053	4 0.008	4 0.067	4 0.067			3 0.010
Quadratic configuration interaction	QCISD	4 0.068	4 0.020	4 0.064	4 0.017	4 0.077	4 0.077			3 0.003
	QCISD(T)	4 0.069	4 0.020	4 0.065	4 0.018	4 0.078	4 0.077			3 0.004
	QCISD(T)=FULL									2 0.003
	QCISD(TQ)	4 0.066	4 0.019	4 0.062	4 0.016	4 0.075	4 0.075
Coupled Cluster	CCD	4 0.063	4 0.016	4 0.059	4 0.013	4 0.072	4 0.072			2 0.006
	CCSD	5 0.071	5 0.020	5 0.067	5 0.016	5 0.082	5 0.082			3 0.004
	CCSD=FULL	5 0.071	5 0.020	5 0.067	5 0.016	5 0.082	5 0.081			3 0.006
	CCSD(T)	4 0.068	4 0.020	4 0.064	4 0.017	4 0.077	4 0.077			3 0.004
	CCSD(T)=FULL	4 0.068	4 0.020	4 0.064	4 0.017	4 0.077	4 0.076			3 0.003

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.