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 rAsAs

Species with coordinate rAsAs

Species	Name
As4	Arsenic tetramer
As2	Arsenic diatomic

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	PM3	12 0.043
	PM6	7 0.096
composite	G2	7 0.044
	G3	7 0.023
	G3B3	7 0.027
	G4	7 0.022
	CBS-Q	7 0.042

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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	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	7 0.081	7 0.139	7 0.027	7 0.098	7 0.038	7 0.038	7 0.034	7 0.018	7 0.018	7 0.073	6 0.019	7 0.019	7 0.019	7 0.022	6 0.019	7 0.016	7 0.022	6 0.019	6 0.007	13 0.020
density functional	LSDA	7 0.081	7 0.027	7 0.027	7 0.088	7 0.030	7 0.030	7 0.025	7 0.010	7 0.010	7 0.074		6 0.011	7 0.004	7 0.018		7 0.003	7 0.017
	BLYP	7 0.047	7 0.175	7 0.034	7 0.153	14 0.033	7 0.036	7 0.041	7 0.060	7 0.060	7 0.019	6 0.053	6 0.062	7 0.064	7 0.052		6 0.068	6 0.055		6 0.068	6 0.055
	B1B95	7 0.073	6 0.028	7 0.027	7 0.091	7 0.036	7 0.036	7 0.032	7 0.012	7 0.012	7 0.075	6 0.020	6 0.012	7 0.012	7 0.018		7 0.010	7 0.018		6 0.009	6 0.017
	B3LYP	7 0.058	7 0.151	7 0.006	7 0.124	7 0.004	7 0.004	7 0.008	7 0.026	7 0.026	7 0.044	6 0.019	7 0.025	7 0.029	7 0.019	6 0.019	7 0.031	7 0.019	6 0.018	6 0.033	6 0.021
	B3LYPultrafine		6 0.161			7 0.004	6 0.004	6 0.009	6 0.028		6 0.046	6 0.019	6 0.027	6 0.032	6 0.020		6 0.033	7 0.020		6 0.033	6 0.021
	B3PW91	7 0.063	7 0.140	7 0.010	7 0.107	7 0.017	7 0.017	7 0.013	7 0.006	7 0.006	7 0.060	6 0.003	6 0.006	7 0.008	7 0.003		6 0.011	6 0.000		6 0.011	6 0.000
	mPW1PW91	7 0.067	7 0.136	7 0.015	7 0.101	7 0.024	7 0.024	7 0.019	7 0.003	7 0.003	7 0.065	6 0.009	6 0.001	7 0.004	7 0.008		7 0.004	7 0.008		6 0.004	6 0.007
	M06-2X	6 0.070	6 0.152	13 0.010	6 0.105	6 0.033	6 0.033	6 0.029	6 0.006	6 0.006	6 0.070	7 0.014	6 0.000	6 0.007	6 0.006		6 0.003	6 0.006		6 0.003	6 0.005
	PBEPBE	7 0.059	7 0.157	7 0.012	7 0.128	7 0.004	7 0.004	7 0.009	7 0.028	7 0.028	7 0.044	6 0.019	6 0.029	7 0.030	7 0.021		7 0.032	7 0.022		6 0.033	6 0.022
	PBEPBEultrafine		6 0.166			6 0.003	6 0.003	6 0.008	6 0.029		6 0.046	6 0.019	6 0.028	6 0.031	6 0.022		6 0.033	6 0.022		6 0.033	6 0.022
	PBE1PBE	6 0.059	6 0.017	6 0.017	6 0.110	7 0.025	6 0.026	6 0.022	6 0.002	6 0.002	6 0.069	6 0.011	6 0.003	6 0.000	6 0.009		6 0.002	6 0.008		6 0.002	6 0.008
	HSEh1PBE	6 0.059	6 0.147	6 0.015	6 0.114	6 0.022	6 0.022	6 0.018	6 0.002	6 0.002	6 0.067	6 0.007	6 0.001	6 0.004	6 0.005		6 0.006	6 0.004		6 0.006	6 0.004
	TPSSh	6 0.053	6 0.155	6 0.011	6 0.116	7 0.019	6 0.021	7 0.015	6 0.005	6 0.005	13 0.065	6 0.005	6 0.004	6 0.006	7 0.004	6 0.004	6 0.008	6 0.002	6 0.004	6 0.009	6 0.002
	wB97X-D	6 0.063	6 0.133	13 0.017	6 0.098	13 0.028	6 0.027	13 0.024	6 0.006	13 0.009	6 0.069	6 0.015	13 0.008	13 0.018	13 0.013	6 0.012	6 0.000	13 0.013	6 0.012	6 0.000	6 0.010
	B97D3	6 0.031	13 0.169	6 0.009	6 0.144	13 0.009	6 0.009	13 0.014	6 0.037	13 0.037	6 0.044	13 0.025	13 0.035	6 0.039	13 0.026	6 0.024	6 0.041	13 0.026	6 0.024	6 0.041	7 0.026
		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	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	7 0.010	7 0.223	7 0.022	7 0.185	14 0.022	7 0.022	7 0.026	14 0.041	7 0.042	7 0.045	6 0.017	7 0.021	7 0.029	7 0.010	6 0.023	7 0.040	7 0.010	6 0.027	6 0.037	6 0.004
	MP2=FULL	7 0.011	7 0.223	7 0.021	7 0.185	7 0.015	7 0.015	7 0.017	7 0.030	7 0.030	7 0.070	6 0.006	6 0.013	7 0.026	7 0.018	6 0.027	7 0.038	8 0.025	6 0.036	6 0.034	6 0.026
	MP3					7 0.011		7 0.011					6 0.019	6 0.027	6 0.003					6 0.035	6 0.003
	MP3=FULL		6 0.216	6 0.006	6 0.178	7 0.001	6 0.000	7 0.004	6 0.029	6 0.029	6 0.070	6 0.002	6 0.019	6 0.024	6 0.013		6 0.033	6 0.021
	MP4		7 0.217			7 0.028				7 0.051		6 0.027	12 0.031	6 0.038	7 0.014		6 0.050	6 0.009		6 0.050	6 0.009
	MP4=FULL		6 0.227			6 0.009				6 0.039		6 0.007		6 0.034	6 0.006		6 0.047	6 0.015		6 0.047	6 0.012
	B2PLYP	6 0.032	6 0.187	6 0.005	6 0.156	6 0.006	6 0.006	6 0.011	6 0.031	6 0.031	6 0.047	6 0.018	6 0.023	6 0.028	7 0.014		6 0.034	6 0.013		6 0.034	6 0.013
	B2PLYP=FULL	6 0.032	6 0.187	6 0.004	6 0.155	6 0.001	6 0.001	6 0.006	6 0.027	6 0.027	6 0.055	6 0.011	6 0.022	6 0.027	6 0.009		6 0.034	6 0.006		6 0.034	6 0.007
	B2PLYP=FULLultrafine	6 0.032	6 0.186	6 0.004	6 0.155	7 0.005	6 0.001	6 0.006	6 0.027	6 0.027	6 0.055	6 0.011	6 0.022	7 0.027	7 0.010		6 0.034	7 0.008		6 0.034	6 0.007
Configuration interaction	CID		7 0.176	7 0.013	7 0.138	7 0.012			7 0.007			6 0.013		6 0.001	6 0.029					6 0.006	6 0.030
	CISD		7 0.177	7 0.012	7 0.139	7 0.012			7 0.008			6 0.012		6 0.002	6 0.029					6 0.006	6 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	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		7 0.209	7 0.012	7 0.172	7 0.011	7 0.011	7 0.016	7 0.033	7 0.033	7 0.048	6 0.010	6 0.017	7 0.025	7 0.006		7 0.032	7 0.007		6 0.032	6 0.007
	QCISD(T)					7 0.025			6 0.047			6 0.023	6 0.031	7 0.038	7 0.008		6 0.047	6 0.007		6 0.047	6 0.007
	QCISD(T)=FULL					6 0.009		6 0.014				6 0.006		6 0.034	6 0.006		6 0.045	6 0.015
Coupled Cluster	CCD		7 0.205	7 0.009	7 0.167	7 0.008	7 0.008	7 0.013	7 0.029	7 0.029	7 0.050	6 0.007	6 0.013	7 0.021	7 0.009		7 0.028	7 0.010		6 0.030	6 0.010
	CCSD					7 0.011	6 0.010	6 0.014	6 0.033	6 0.033	6 0.052	6 0.009	6 0.016	7 0.024	7 0.006	6 0.025	6 0.032	6 0.007	6 0.029	6 0.032	6 0.007
	CCSD=FULL					6 0.002					6 0.073	6 0.007	6 0.015	6 0.021	6 0.018		6 0.030	6 0.028
	CCSD(T)					7 0.024	6 0.022	6 0.026	6 0.047	6 0.047	6 0.042	6 0.023	6 0.030	7 0.037	7 0.008	6 0.012	7 0.046	13 0.007	6 0.017	6 0.047	6 0.006
	CCSD(T)=FULL					7 0.013							6 0.029	7 0.034	13 0.006		7 0.044	7 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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	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	7 0.073		7 0.073		7 0.134	7 0.077	6 0.024		13 0.025
	ROHF							6 0.024
density functional	LSDA							6 0.018
	BLYP							6 0.054		6 0.052
	B1B95							6 0.019		6 0.020
	B3LYP	7 0.123		7 0.123		7 0.177	7 0.120	6 0.019		13 0.016
	B3LYPultrafine							6 0.019		6 0.018
	B3PW91							6 0.002		6 0.003
	mPW1PW91							6 0.009		6 0.009
	M06-2X							6 0.007		6 0.006
	PBEPBE							6 0.021		13 0.018
	PBEPBEultrafine							6 0.021		6 0.019
	PBE1PBE							6 0.010		6 0.011
	HSEh1PBE							6 0.007		6 0.007
	TPSSh							6 0.004		6 0.005
	wB97X-D	6 0.095		6 0.095		6 0.149	6 0.090	6 0.012		6 0.012
	B97D3							6 0.028		6 0.023
Moller Plesset perturbation	MP2	7 0.189		7 0.189		7 0.242	7 0.182	6 0.012		13 0.015
	MP2=FULL							6 0.019		6 0.024
	MP3							6 0.010		6 0.010
	MP3=FULL							6 0.015		6 0.016
	MP4							6 0.000		6 0.000
	MP4=FULL							6 0.007		6 0.010
	B2PLYP							6 0.009		6 0.008
	B2PLYP=FULL							6 0.007		6 0.005
	B2PLYP=FULLultrafine							6 0.007		6 0.005
Configuration interaction	CID							6 0.036		6 0.036
	CISD							6 0.036		6 0.036
Quadratic configuration interaction	QCISD							6 0.014		6 0.013
	QCISD(T)							6 0.001		6 0.000
	QCISD(T)=FULL							6 0.007		6 0.009
Coupled Cluster	CCD							6 0.017		6 0.016
	CCSD							6 0.014		6 0.013
	CCSD=FULL							6 0.020		6 0.022
	CCSD(T)							6 0.001		6 0.001
	CCSD(T)=FULL							6 0.008		6 0.010

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.