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 rAlF

Species with coordinate rAlF

Species	Name
AlF3	Aluminum trifluoride
AlF	Aluminum monofluoride

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	4 0.065
	PM3	9 0.055
	PM6	4 0.013
composite	G2	8 0.008
	G3	8 0.008
	G3B3	5 0.011
	G3MP2	1 0.006
	G4	4 0.001
	CBS-Q	8 0.006

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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-pV(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	8 0.033	8 0.004	8 0.014	8 0.040	12 0.008	8 0.009	8 0.007	8 0.006	8 0.006	8 0.015	8 0.013	3 0.015	5 0.008	8 0.029	8 0.009	5 0.015	8 0.009	8 0.011	5 0.016	3 0.001	7 0.019	1 0.010	4 0.027	4 0.016	1 0.017	5 0.011
density functional	LSDA	4 0.007	4 0.019	4 0.007	4 0.055	4 0.004	4 0.004	4 0.020	4 0.017	4 0.017	4 0.007	3 0.001	3 0.001	3 0.011	4 0.040	4 0.011	3 0.002	4 0.028	3 0.004	3 0.003	3 0.008	3 0.006	1 0.008	3 0.035	3 0.002
	BLYP	8 0.012	8 0.038	8 0.013	8 0.076	12 0.024	8 0.025	8 0.045	8 0.041	8 0.041	8 0.015	4 0.031	3 0.026	4 0.043	8 0.060	8 0.036	3 0.024	8 0.053	4 0.036	3 0.024	3 0.031	3 0.020	1 0.040	3 0.056	3 0.023	1 0.068	1 0.048
	B1B95	8 0.008	1 0.005	8 0.003	8 0.054	8 0.006	8 0.007	8 0.022	8 0.020	8 0.020	8 0.002	4 0.009	3 0.003	4 0.019	8 0.041	8 0.013	3 0.000	8 0.027	2 0.017	3 0.000	3 0.013	3 0.002	1 0.013	3 0.037	3 0.001	1 0.042	1 0.021
	B3LYP	8 0.007	8 0.022	8 0.001	8 0.060	8 0.010	8 0.010	8 0.028	8 0.025	4 0.025	8 0.003	8 0.014	3 0.009	5 0.028	8 0.046	8 0.019	5 0.013	8 0.034	8 0.018	5 0.014	3 0.017	7 0.006	1 0.020	4 0.044	3 0.006	1 0.048	1 0.029
	B3LYPultrafine	3 0.001	4 0.022	3 0.001	3 0.054	8 0.010	4 0.010	4 0.028	4 0.025	3 0.021	4 0.003	4 0.015	3 0.009	4 0.025	4 0.046	4 0.019	3 0.007	4 0.034	5 0.018	3 0.007	3 0.017	3 0.003	1 0.020	3 0.042	3 0.006	1 0.048	1 0.029
	B3PW91	4 0.008	8 0.024	8 0.002	8 0.061	8 0.010	8 0.010	8 0.025	8 0.024	4 0.024	8 0.003	4 0.012	3 0.007	4 0.023	8 0.047	8 0.017	3 0.005	8 0.032	5 0.015	3 0.005	3 0.018	3 0.002	1 0.016	3 0.043	3 0.005	1 0.045	1 0.025
	mPW1PW91	4 0.011	8 0.020	7 0.002	8 0.057	8 0.007	8 0.007	8 0.022	8 0.020	8 0.020	8 0.003	4 0.009	3 0.004	4 0.019	8 0.044	8 0.013	3 0.001	8 0.029	4 0.012	3 0.001	3 0.015	3 0.002	1 0.012	3 0.040	3 0.001	1 0.041	1 0.021
	M06-2X	4 0.015	4 0.010	8 0.009	4 0.048	5 0.003	4 0.002	4 0.015	4 0.015	4 0.015	5 0.005	7 0.005	3 0.002	4 0.014	4 0.038	5 0.008	3 0.004	4 0.022	5 0.008	3 0.004	3 0.010	3 0.007	1 0.008	3 0.033	3 0.004	1 0.033	1 0.015
	PBEPBE	4 0.004	8 0.037	1 0.011	1 0.091	8 0.021	8 0.021	8 0.038	8 0.034	8 0.038	8 0.015	12 0.027	3 0.022	4 0.038	8 0.059	8 0.029	3 0.020	1 0.064	5 0.034	3 0.020	3 0.031	4 0.019	1 0.033	3 0.055	3 0.019	1 0.063	1 0.042
	PBEPBEultrafine	3 0.015	4 0.038	3 0.013	3 0.069	8 0.021	4 0.023	4 0.041	4 0.038	3 0.034	4 0.015	4 0.027	3 0.022	4 0.038	4 0.059	4 0.032	3 0.020	4 0.049	4 0.031	3 0.020	3 0.031	3 0.016	1 0.033	3 0.055	3 0.019	1 0.063	1 0.042
	PBE1PBE	4 0.009	1 0.004	4 0.002	4 0.057	5 0.008	4 0.007	4 0.022	4 0.021	4 0.021	4 0.002	4 0.009	3 0.004	4 0.020	4 0.044	4 0.014	3 0.002	4 0.029	4 0.012	3 0.002	3 0.016	3 0.002	1 0.012	3 0.040	3 0.001	1 0.041	1 0.021
	HSEh1PBE	4 0.009	8 0.020	4 0.002	4 0.057	5 0.008	4 0.007	8 0.023	4 0.021	4 0.021	4 0.002	4 0.010	3 0.004	4 0.020	4 0.044	8 0.014	3 0.002	4 0.029	4 0.013	3 0.002	3 0.015	3 0.001	1 0.013	3 0.040	3 0.002	1 0.042	1 0.022
	TPSSh	1 0.009	1 0.037	1 0.003	1 0.079	5 0.013	1 0.017	5 0.027	1 0.035	1 0.035	5 0.007	1 0.025		1 0.038	1 0.056	5 0.019	1 0.018	1 0.049	1 0.029	1 0.019			1 0.020			1 0.049	1 0.028
	wB97X-D	1 0.017	1 0.027	5 0.003	1 0.070	5 0.008	1 0.010	5 0.022	1 0.029	5 0.020	1 0.003	1 0.018		5 0.019	5 0.027	5 0.014	1 0.011	1 0.041	5 0.013	1 0.012			1 0.013			1 0.041	1 0.021
	B97D3	1 0.005	5 0.039	1 0.014	1 0.092	5 0.023	1 0.028	5 0.041	1 0.048	5 0.037	1 0.019	5 0.028		5 0.041	1 0.067	5 0.032	1 0.031	1 0.063	5 0.033	1 0.032			1 0.033			1 0.063	4 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)	6-311+G(3df,2pd)	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	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	4 0.026	8 0.017	8 0.003	8 0.063	13 0.014	8 0.015	11 0.031	12 0.020	8 0.021	9 0.006	4 0.017	3 0.013	5 0.028	8 0.051	9 0.019	5 0.013	8 0.040	6 0.022	5 0.014	3 0.025	7 0.008	1 0.021	4 0.049	4 0.012	1 0.052	1 0.029
	MP2=FULL	4 0.023	8 0.017	7 0.003	4 0.064	9 0.014	8 0.015	8 0.032	8 0.021	4 0.021	5 0.004	4 0.014	3 0.009	4 0.026	8 0.052	5 0.017	5 0.005	5 0.042	8 0.013	4 0.008	3 0.024	7 0.004	1 0.017	4 0.049	4 0.008	1 0.049	1 0.018
	MP3	3 0.013	3 0.009	3 0.003	3 0.051	8 0.008	3 0.007	4 0.015	3 0.010	3 0.010	3 0.002	3 0.001	3 0.001	3 0.009	3 0.041	3 0.005	3 0.003	3 0.024	3 0.004	3 0.003	3 0.017	3 0.005	1 0.007	3 0.039	3 0.003
	MP3=FULL					4 0.007		4 0.017															1 0.003
	MP4	3 0.009	3 0.016	3 0.004	3 0.060	8 0.016	3 0.015	3 0.030	5 0.024	3 0.020	3 0.008	3 0.015	3 0.015	3 0.022	3 0.052	4 0.020	3 0.010	3 0.037	3 0.018	3 0.011	3 0.027	3 0.007	1 0.024	3 0.050	3 0.009
	MP4=FULL	3 0.008	3 0.017	3 0.004	3 0.061	3 0.016	3 0.016	3 0.028	3 0.019	3 0.019	3 0.004	3 0.010	3 0.010	3 0.022	3 0.052	3 0.015	3 0.006	3 0.037	3 0.011	3 0.007	3 0.027	3 0.002	1 0.020	3 0.050	3 0.004
	B2PLYP	1 0.022	1 0.026	1 0.005	1 0.074	5 0.009	1 0.012	1 0.041	1 0.030	1 0.030	2 0.004	1 0.023		1 0.035	1 0.052	2 0.021		1 0.048	2 0.022				1 0.019			1 0.048	1 0.027
	B2PLYP=FULL	1 0.022	1 0.026	1 0.005	1 0.074	1 0.013	1 0.013	1 0.041	1 0.030	1 0.030	1 0.004	1 0.023		1 0.035	1 0.053	1 0.025		1 0.047	1 0.025				1 0.018			1 0.047	1 0.024
	B2PLYP=FULLultrafine	1 0.022	1 0.026	1 0.005	1 0.074	7 0.010	1 0.013	1 0.041	1 0.030	1 0.030	1 0.004	1 0.023		1 0.035	4 0.046	4 0.017		1 0.047	4 0.015				1 0.018			1 0.047	1 0.024
Configuration interaction	CID	3 0.013	4 0.011	4 0.006	4 0.055	8 0.005	3 0.003	3 0.013	5 0.013	3 0.006	3 0.007	4 0.007	3 0.005	3 0.005	4 0.040	4 0.006	3 0.009	3 0.018	3 0.002	3 0.009	3 0.012	3 0.011	1 0.006	3 0.035	3 0.008	1 0.038	1 0.014
	CISD	3 0.011	4 0.013	4 0.005	4 0.056	8 0.006	3 0.004	3 0.013	4 0.012	3 0.007	3 0.007	4 0.007	3 0.004	3 0.006	4 0.041	4 0.007	3 0.008	3 0.018	3 0.001	3 0.008	3 0.013	3 0.010	1 0.007	3 0.036	3 0.008	1 0.040	1 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)	6-311+G(3df,2pd)	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	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	3 0.008	8 0.017	4 0.002	4 0.063	9 0.013	1 0.016	2 0.042	8 0.018	5 0.020	5 0.003	4 0.012	3 0.007	4 0.021	5 0.051	6 0.015	3 0.002	4 0.035	5 0.014	3 0.002	3 0.022	5 0.005	1 0.015	3 0.045	3 0.002	1 0.048	1 0.022
	QCISD(T)	3 0.007	3 0.015	3 0.002	3 0.058	5 0.014	3 0.013	3 0.025	5 0.021	3 0.017	3 0.005	4 0.015	3 0.010	4 0.023	4 0.051	4 0.016	3 0.006	4 0.038	4 0.018	3 0.006	3 0.024	3 0.003	1 0.018	3 0.047	3 0.005	1 0.050	1 0.026
	QCISD(T)=FULL					1 0.017		1 0.042				1 0.021			1 0.057	1 0.022	1 0.001	1 0.049	1 0.020	1 0.014			1 0.014			1 0.048	1 0.015
	QCISD(TQ)	3 0.008				3 0.012				3 0.016	3 0.003	3 0.008	3 0.008			3 0.011		3 0.031	3 0.012		3 0.023	3 0.001		3 0.046	3 0.004
Coupled Cluster	CCD	3 0.012	4 0.013	4 0.005	4 0.059	9 0.009	4 0.010	4 0.025	5 0.016	4 0.015	4 0.001	4 0.009	3 0.004	4 0.017	5 0.047	4 0.011	3 0.000	4 0.031	4 0.011	3 0.000	3 0.019	3 0.003	1 0.011	5 0.045	5 0.005	1 0.043	1 0.018
	CCSD	3 0.010	3 0.012	3 0.000	3 0.055	9 0.011	4 0.011	4 0.027	5 0.019	4 0.017	5 0.002	4 0.010	3 0.006	4 0.019	4 0.048	5 0.012	4 0.004	4 0.033	5 0.012	4 0.005	3 0.021	3 0.001	1 0.012	3 0.044	3 0.001	1 0.045	1 0.020
	CCSD=FULL	3 0.009	3 0.013	3 0.000	3 0.056	5 0.011	3 0.011	3 0.021	3 0.013	3 0.013	5 0.002	4 0.008	3 0.002	4 0.019	4 0.048	5 0.010	4 0.012	4 0.033	5 0.007	4 0.016	3 0.020	3 0.005	1 0.008	3 0.043	3 0.003	1 0.042	1 0.010
	CCSD(T)	3 0.008	4 0.018	3 0.002	3 0.057	8 0.013	5 0.014	5 0.033	5 0.021	5 0.021	4 0.005	5 0.016	3 0.010	4 0.022	4 0.050	5 0.017	4 0.008	4 0.037	4 0.017	4 0.009	3 0.024	4 0.006	1 0.017	5 0.050	5 0.009	1 0.049	1 0.025
	CCSD(T)=FULL	3 0.007	3 0.015	3 0.002	3 0.058	5 0.014	3 0.013	3 0.023	3 0.016	3 0.016	3 0.000	4 0.011	3 0.006	4 0.022	5 0.052	5 0.015	4 0.008	4 0.036	4 0.011	1 0.015	3 0.023	3 0.002	1 0.013	5 0.050	5 0.007	1 0.047	1 0.014
		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-pV(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	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	8 0.064	8 0.010	8 0.054	8 0.007	8 0.049	8 0.046			5 0.014
density functional	LSDA	3 0.079	3 0.033	3 0.078	3 0.033	3 0.064	3 0.049
	BLYP	3 0.080	3 0.034	3 0.080	3 0.034	3 0.071	3 0.073			1 0.035
	B1B95	7 0.066	4 0.024	3 0.061	3 0.016	3 0.054	3 0.051			1 0.010
	B3LYP	8 0.080	8 0.027	8 0.077	8 0.026	8 0.066	8 0.063			5 0.009
	B3LYPultrafine	3 0.068	3 0.022	3 0.066	3 0.021	3 0.058	3 0.057			1 0.017
	B3PW91	3 0.067	3 0.021	3 0.066	3 0.020	3 0.058	3 0.056			1 0.013
	mPW1PW91	3 0.064	3 0.018	3 0.062	3 0.017	3 0.056	3 0.053			1 0.009
	M06-2X	3 0.053	3 0.010	3 0.050	3 0.008	3 0.052	3 0.044			1 0.004
	PBEPBE	3 0.080	3 0.033	3 0.079	3 0.032	3 0.072	3 0.071			5 0.019
	PBEPBEultrafine	3 0.080	3 0.033	3 0.079	3 0.032	3 0.072	3 0.071			1 0.030
	PBE1PBE	3 0.065	3 0.019	3 0.063	3 0.017	3 0.057	3 0.054			1 0.009
	HSEh1PBE	3 0.065	3 0.020	3 0.063	3 0.018	3 0.057	3 0.054			1 0.010
	TPSSh									1 0.017
	wB97X-D	1 0.106	1 0.034	1 0.098	1 0.034	1 0.080	1 0.073			1 0.010
	B97D3									1 0.029
Moller Plesset perturbation	MP2	8 0.096	8 0.037	8 0.087	8 0.034	8 0.078	8 0.074			5 0.009
	MP2=FULL	3 0.082	3 0.033	3 0.076	3 0.029	3 0.070	3 0.069			1 0.012
	MP3	3 0.075	3 0.023	3 0.067	3 0.019	3 0.062	3 0.060
	MP4	3 0.085	3 0.033	3 0.080	3 0.030	3 0.072	3 0.070
	MP4=FULL	3 0.085	3 0.033	3 0.080	3 0.030	3 0.072	3 0.071
	B2PLYP									1 0.014
	B2PLYP=FULL									1 0.013
	B2PLYP=FULLultrafine									1 0.013
Configuration interaction	CID	3 0.070	3 0.018	3 0.063	3 0.013	3 0.058	3 0.056			1 0.000
	CISD	3 0.071	3 0.018	3 0.064	3 0.014	3 0.059	3 0.057			1 0.002
Quadratic configuration interaction	QCISD	3 0.081	3 0.029	3 0.075	3 0.025	3 0.069	3 0.066			1 0.008
	QCISD(T)	3 0.082	3 0.030	3 0.076	3 0.026	3 0.069	3 0.066			1 0.011
	QCISD(T)=FULL									1 0.009
	QCISD(TQ)	3 0.080	3 0.028	3 0.074	3 0.024	3 0.068	3 0.065
Coupled Cluster	CCD	3 0.077	3 0.026	3 0.070	3 0.021	3 0.065	3 0.062			1 0.005
	CCSD	3 0.079	3 0.027	3 0.072	3 0.023	3 0.067	3 0.064			1 0.006
	CCSD=FULL	3 0.079	3 0.027	3 0.072	3 0.023	3 0.067	3 0.065			1 0.004
	CCSD(T)	3 0.081	3 0.029	3 0.075	3 0.026	3 0.068	3 0.066			1 0.010
	CCSD(T)=FULL	3 0.081	3 0.029	3 0.075	3 0.026	3 0.068	3 0.067			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.