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 rOGa

Species with coordinate rOGa

Species	Name
GaO	Gallium 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	PM3	2 0.037
	PM6	2 0.122
composite	G2	2 0.059
	G3	2 0.049
	G3B3	2 0.015
	G4	2 0.023
	CBS-Q	2 0.063

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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	2 0.249	2 0.011	2 0.043	2 0.077	2 0.059	2 0.059	2 0.065	2 0.051	2 0.051	2 0.043	1 0.051	2 0.056	2 0.060	2 0.044	2 0.042	2 0.066	2 0.046	2 0.043	1 0.065	2 0.046
	ROHF		2 0.009	2 0.047	2 0.082	2 0.067	2 0.067	2 0.074	2 0.059	2 0.059		1 0.066	1 0.056	2 0.067	2 0.052	2 0.049	2 0.074	2 0.054	2 0.050	1 0.081	1 0.061
density functional	LSDA	1 0.367		1 0.045	1 0.036	1 0.056	1 0.056	1 0.051	1 0.063	1 0.063	1 0.055		1 0.059	1 0.050	1 0.067		1 0.049	1 0.069
	BLYP	1 0.348	1 0.074	1 0.001	1 0.010	2 0.004	1 0.005	1 0.003	1 0.013	1 0.013	1 0.009	1 0.014	1 0.007	1 0.001	1 0.016		1 0.004	1 0.015		1 0.003	1 0.017
	B1B95	2 0.339	1 0.017	2 0.017	2 0.003	2 0.026	2 0.026	2 0.021	2 0.032	2 0.032	2 0.029	1 0.034	2 0.028	2 0.019	2 0.037		2 0.019	2 0.038		1 0.020	1 0.038
	B3LYP	2 0.346	2 0.075	2 0.007	2 0.007	2 0.013	2 0.013	2 0.006	2 0.020	2 0.020	2 0.017	1 0.022	2 0.014	2 0.008	2 0.024	2 0.028	2 0.005	2 0.024	2 0.027	1 0.005	1 0.024
	B3LYPultrafine		1 0.075			2 0.013	1 0.013	1 0.006	1 0.020		1 0.017	1 0.022	1 0.014	2 0.007	2 0.024		2 0.004	2 0.024		1 0.005	1 0.024
	B3PW91	1 0.344	1 0.080	1 0.016	1 0.004	1 0.026	1 0.026	1 0.022	1 0.033	1 0.033	1 0.029	1 0.036	1 0.029	1 0.020	1 0.037		1 0.020	1 0.038		1 0.021	1 0.040
	mPW1PW91	2 0.342	2 0.079	2 0.016	2 0.004	2 0.027	2 0.027	2 0.022	2 0.034	2 0.034	2 0.030	1 0.036	2 0.030	2 0.020	2 0.038		2 0.021	2 0.039		1 0.022	1 0.040
	M06-2X	2 0.321	2 0.075	3 0.016	2 0.003	2 0.029	2 0.029	2 0.024	2 0.031	2 0.031	2 0.030	1 0.032	2 0.024	2 0.023	2 0.033		2 0.022	2 0.032		1 0.023	1 0.032
	PBEPBE	1 0.348	2 0.080	2 0.012	2 0.004	2 0.022	2 0.022	2 0.016	2 0.029	2 0.029	2 0.025	1 0.032	2 0.025	2 0.017	2 0.033		2 0.016	2 0.034		1 0.016	1 0.035
	PBEPBEultrafine		1 0.080			2 0.022	1 0.022	1 0.016	1 0.029		1 0.025	1 0.032	1 0.025	2 0.016	2 0.033		2 0.015	2 0.034		1 0.016	1 0.035
	PBE1PBE	2 0.343	1 0.016	2 0.016	2 0.004	2 0.028	2 0.028	2 0.023	2 0.034	2 0.034	2 0.031	1 0.037	2 0.030	2 0.021	2 0.039		2 0.022	2 0.040		1 0.022	1 0.041
	HSEh1PBE	2 0.344	2 0.080	2 0.015	2 0.002	2 0.025	2 0.025	2 0.020	2 0.031	2 0.031	2 0.027	1 0.034	2 0.027	2 0.017	2 0.035		2 0.018	2 0.036		1 0.018	1 0.037
	TPSSh	1 0.343	1 0.081	1 0.017	1 0.008	1 0.027	1 0.027	1 0.023	1 0.034	1 0.034	2 0.030	1 0.037	1 0.031	1 0.021	1 0.039	1 0.043	1 0.021	1 0.040	1 0.043	1 0.022	1 0.040
	wB97X-D	1 0.187	1 0.081	2 0.008	1 0.004	2 0.012	1 0.017	2 0.009	1 0.024	2 0.018	1 0.021	1 0.027	2 0.013	2 0.008	2 0.021	1 0.033	1 0.009	2 0.022	1 0.033	1 0.010	1 0.030
	B97D3		2 0.064	1 0.008	1 0.005	2 0.016	1 0.015	2 0.010	1 0.024	2 0.024	1 0.021	2 0.027	2 0.020	1 0.012	2 0.029	1 0.033	1 0.010	2 0.030	1 0.033	1 0.012	1 0.031
		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	2 0.076	2 0.037	2 0.009	2 0.064	3 0.033	2 0.033	2 0.040	3 0.041	2 0.041	2 0.042	1 0.064	2 0.031	2 0.004	2 0.042	2 0.063	2 0.014	2 0.047	2 0.067	1 0.018	1 0.058
	MP2=FULL	2 0.078	2 0.040	2 0.011	2 0.037	2 0.027	2 0.027	2 0.024	2 0.035	2 0.035	2 0.023	1 0.041	2 0.031	2 0.004	2 0.045	2 0.078	2 0.017	2 0.063	2 0.094	1 0.024	1 0.091
	ROMP2	2 0.073	1 0.021	2 0.021	1 0.074			1 0.058	2 0.057	2 0.057	2 0.056	1 0.080	2 0.007	2 0.015	2 0.017		2 0.014			1 0.010	1 0.029
	MP3					1 0.050		1 0.058
	MP4		1 0.032			1 0.042				1 0.047			1 0.026	1 0.004	1 0.037		1 0.002	1 0.041
	MP4=FULL		1 0.036			1 0.014				1 0.030				1 0.003	1 0.042		1 0.005	1 0.055
	B2PLYP	1 0.300	1 0.078	1 0.017		1 0.015	1 0.015	1 0.008			1 0.013		1 0.040	1 0.026	1 0.049		1 0.028	1 0.050		1 0.030	1 0.053
	B2PLYP=FULL	1 0.302	1 0.079	1 0.016	1 0.002	1 0.039	1 0.039	1 0.033	1 0.044	1 0.044	1 0.037	1 0.047	1 0.040	1 0.026	1 0.049		1 0.029	1 0.053		1 0.031	1 0.058
	B2PLYP=FULLultrafine	1 0.302	1 0.079	1 0.016	1 0.002	1 0.039	1 0.039	1 0.033	1 0.044	1 0.044	1 0.037	1 0.047	1 0.040	1 0.026	1 0.049		1 0.029	1 0.053		1 0.031	1 0.058
Configuration interaction	CID		1 0.030	1 0.020	1 0.072	1 0.051			1 0.055			1 0.075		1 0.024	1 0.004					1 0.021	1 0.011
	CISD		1 0.041	1 0.011	1 0.055	1 0.037			1 0.042			1 0.063		1 0.011	1 0.015					1 0.006	1 0.022
		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		2 0.044	2 0.004	2 0.046	2 0.026	2 0.026	2 0.031	2 0.030	2 0.030	2 0.033	1 0.048	2 0.025	2 0.005	2 0.034		2 0.008	2 0.036		1 0.011	1 0.042
	QCISD(T)					1 0.025			1 0.029			1 0.049	1 0.029	1 0.006	1 0.039		1 0.011	1 0.041		1 0.015	1 0.048
	QCISD(T)=FULL					1 0.019		1 0.016				1 0.032		1 0.007	1 0.041	1 0.057	1 0.014	1 0.048	1 0.064	1 0.018	1 0.061
Coupled Cluster	CCD		1 0.033	1 0.018	1 0.071	1 0.051	1 0.051	1 0.059	1 0.057	1 0.057	1 0.056	1 0.078	1 0.004	1 0.022	1 0.007		1 0.023	1 0.008		1 0.019	1 0.016
	CCSD					2 0.025	1 0.025	1 0.031	1 0.031	1 0.031	1 0.033	1 0.050	2 0.025	2 0.006	2 0.034	2 0.045	2 0.008	2 0.036	1 0.048	1 0.011	1 0.042
	CCSD=FULL					2 0.017					1 0.018	1 0.027	2 0.023	2 0.006	2 0.036	2 0.053	2 0.010	2 0.043	2 0.060	1 0.014	1 0.055
	CCSD(T)					1 0.026	1 0.026		1 0.030	1 0.030	1 0.033	1 0.049	1 0.027	1 0.006	1 0.037	1 0.048	1 0.009	1 0.039	1 0.051	1 0.013	1 0.046
	CCSD(T)=FULL					1 0.017						1 0.030	1 0.025	1 0.006	1 0.039		1 0.011	1 0.046	1 0.063	1 0.016	1 0.058
		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	2 0.067		2 0.068		2 0.044	2 0.108	1 0.040		2 0.047
	ROHF							1 0.055
density functional	LSDA							1 0.067
	BLYP							1 0.014		1 0.014
	B1B95							1 0.036		1 0.036
	B3LYP	2 0.008		2 0.009		2 0.035	2 0.018	1 0.022		2 0.016
	B3LYPultrafine							1 0.022		1 0.022
	B3PW91							1 0.037		1 0.037
	mPW1PW91							1 0.038		1 0.037
	M06-2X							1 0.033		1 0.031
	PBEPBE							1 0.033		2 0.028
	PBEPBEultrafine							1 0.033		1 0.032
	PBE1PBE							1 0.040		1 0.038
	HSEh1PBE							1 0.035		1 0.034
	TPSSh							1 0.039		1 0.039
	wB97X-D	1 0.002		1 0.003		1 0.033	1 0.027	1 0.027		1 0.027
	B97D3							1 0.026		1 0.028
Moller Plesset perturbation	MP2	2 0.007		2 0.005		2 0.018	2 0.078	1 0.044		2 0.031
	MP2=FULL							1 0.051		1 0.044
	ROMP2							1 0.024
	MP3							1 0.009
	MP3=FULL							1 0.014
	MP4							1 0.040
	MP4=FULL							1 0.046
	B2PLYP							1 0.047		1 0.048
	B2PLYP=FULL							1 0.048		1 0.048
	B2PLYP=FULLultrafine							1 0.048		1 0.048
Configuration interaction	CID							1 0.006		1 0.002
	CISD							1 0.017		1 0.012
Quadratic configuration interaction	QCISD							1 0.036		1 0.033
	QCISD(T)							1 0.041		1 0.039
	QCISD(T)=FULL							1 0.045		1 0.037
Coupled Cluster	CCD							1 0.010		1 0.006
	CCSD							1 0.036		1 0.033
	CCSD=FULL							1 0.040		1 0.032
	CCSD(T)							1 0.040		1 0.037
	CCSD(T)=FULL							1 0.043		1 0.035

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.