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 rBeH

Species with coordinate rBeH

Species	Name
BeH2	beryllium dihydride
BeH	beryllium monohydride

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	1 0.029
	PM3	9 0.068
	PM6	5 0.010
composite	G2	4 0.006
	G3	6 0.007
	G3B3	6 0.005
	G4	3 0.001
	CBS-Q	6 0.009

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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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	6 0.038	6 0.013	6 0.013	6 0.009	6 0.007	6 0.006	6 0.007	6 0.006	6 0.005	6 0.004	6 0.003	5 0.005	6 0.011	3 0.106	6 0.003	3 0.008	6 0.004	6 0.003	5 0.010	5 0.005	3 0.004
	ROHF	2 0.042	2 0.012	2 0.012	2 0.009	2 0.003	2 0.002	2 0.002	2 0.002	2 0.001	2 0.001	2 0.003	1 0.001	2 0.008	2 0.001	1 0.002	2 0.003	2 0.003	1 0.002	1 0.008	1 0.000
density functional	LSDA	6 0.014	6 0.030	6 0.030	6 0.025	6 0.020	6 0.019	6 0.020	6 0.016	6 0.015	6 0.015		3 0.018	6 0.027	6 0.014		6 0.023	3 0.013		1 0.028	1 0.014
	BLYP	5 0.016	6 0.018	4 0.019	4 0.015	9 0.009	6 0.007	4 0.009	4 0.007	6 0.005	6 0.005		3 0.007	6 0.013	1 0.184		6 0.011			1 0.017	1 0.004
	B1B95	6 0.021	6 0.016	6 0.016	6 0.012	6 0.008	6 0.007	6 0.008	6 0.005	6 0.004	6 0.004		3 0.005	6 0.013	6 0.003		6 0.008	3 0.002		1 0.013	1 0.002
	B3LYP	6 0.023	6 0.013	6 0.013	4 0.010	6 0.005	6 0.003	6 0.004	4 0.002	3 0.001	6 0.001	6 0.001	5 0.003	4 0.010	3 0.000	6 0.002	3 0.006	6 0.001	6 0.002	5 0.007	5 0.001
	B3LYPultrafine		1 0.017			6 0.005	1 0.005	1 0.005	1 0.004				1 0.003	3 0.009	3 0.000		3 0.006	3 0.001		1 0.011	1 0.001
	B3PW91	3 0.020	6 0.019	4 0.020	4 0.016	6 0.011	6 0.009	4 0.010	4 0.009	3 0.007	6 0.007		3 0.009	1 0.184	1 0.184		6 0.012			1 0.016	1 0.005
	mPW1PW91	4 0.022	6 0.018	3 0.018	6 0.014	6 0.010	6 0.009	6 0.009	6 0.008	6 0.006	6 0.006		3 0.008	3 0.015	3 0.006		6 0.011	3 0.005		1 0.016	1 0.005
	M06-2X	3 0.025	3 0.012	6 0.012	3 0.012	6 0.008	3 0.006	3 0.006	3 0.004	3 0.002	3 0.003	3 0.002	3 0.003	3 0.009	3 0.002		3 0.005	3 0.002		1 0.012	1 0.000
	PBEPBE	3 0.012	6 0.027	3 0.027	3 0.022	6 0.017	6 0.016	6 0.017	6 0.016	6 0.014	6 0.013	6 0.013	3 0.017	6 0.023	6 0.013		3 0.019	3 0.012		1 0.026	1 0.013
	PBEPBEultrafine		1 0.032			6 0.017	1 0.020	1 0.020	1 0.019				1 0.018	3 0.023	3 0.013		3 0.019	3 0.012		1 0.026	1 0.013
	PBE1PBE	3 0.021	3 0.020	3 0.020	3 0.016	5 0.011	3 0.012	3 0.012	3 0.010	3 0.008	3 0.008		3 0.010	3 0.017	3 0.008		3 0.013	3 0.007		1 0.018	1 0.007
	HSEh1PBE	3 0.021	6 0.020	3 0.020	3 0.016	6 0.012	3 0.010	5 0.011	3 0.010	3 0.008	3 0.007		3 0.009	3 0.017	6 0.007		3 0.013	3 0.006		1 0.018	1 0.006
	TPSSh		3 0.020	3 0.020	3 0.016	3 0.011	3 0.010	3 0.010	3 0.011		3 0.007		1 0.012	3 0.016	3 0.007		3 0.012	3 0.006		1 0.020	1 0.008
	wB97X-D			3 0.021		3 0.014		3 0.013		3 0.009			3 0.010	3 0.013	3 0.009			3 0.008
	B97D3		3 0.031			3 0.022		3 0.022		3 0.018		3 0.016	3 0.022		3 0.017			3 0.018				3 0.018
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	3 0.024	6 0.020	6 0.020	6 0.017	9 0.007	6 0.002	6 0.002	9 0.008	6 0.003	2 0.002		6 0.002	6 0.010	3 0.003	4 0.003	4 0.009	6 0.003	4 0.003	5 0.009	5 0.002
	MP2=FULL	3 0.024	6 0.020	3 0.020	3 0.017	6 0.006	6 0.002	6 0.003	6 0.007	3 0.002	3 0.003		3 0.002	3 0.010	4 0.008	4 0.007	6 0.006	3 0.016	3 0.006	5 0.008	5 0.003
	ROMP2	1 0.028	1 0.021	1 0.021	1 0.019	1 0.005	1 0.003	1 0.004	1 0.006	1 0.002	1 0.004		1 0.005	1 0.009	1 0.002		1 0.007			1 0.007	1 0.003
	MP3					6 0.008		3 0.002					1 0.002	1 0.011	1 0.002					1 0.009	1 0.000
	MP3=FULL					3 0.008		3 0.002					1 0.004	1 0.010	1 0.009					1 0.008	1 0.003
	MP4		6 0.028			4 0.010			4 0.014	3 0.003			3 0.001	3 0.012	6 0.006		3 0.012	3 0.005		1 0.011	1 0.002
	MP4=FULL		3 0.028			3 0.010				3 0.001				3 0.011	3 0.004		3 0.010	3 0.015		1 0.010	1 0.001
	B2PLYP	1 0.027	1 0.017	1 0.017	1 0.014	3 0.004	1 0.002	1 0.002	1 0.004	1 0.002	1 0.001		1 0.000	1 0.009	1 0.001		1 0.006	1 0.003		1 0.008	1 0.003
	B2PLYP=FULL	1 0.027	1 0.017	1 0.017	1 0.014	1 0.005	1 0.001	1 0.001	1 0.004	1 0.002	1 0.002		1 0.000	1 0.009	1 0.005		1 0.005	1 0.010		1 0.008	1 0.004
	B2PLYP=FULLultrafine					3 0.004								3 0.008	3 0.004			3 0.007
Configuration interaction	CID		3 0.029	3 0.029	3 0.027	4 0.011			4 0.014											1 0.011	1 0.003
	CISD		6 0.031	3 0.031	3 0.029	4 0.012			3 0.016											1 0.013	1 0.005
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		6 0.031	3 0.029	4 0.031	6 0.012	6 0.001	4 0.001	4 0.016	6 0.004	3 0.002		3 0.002	6 0.013	6 0.007		3 0.014	3 0.006		1 0.013	1 0.005
	QCISD(T)					6 0.013	6 0.001	6 0.002	6 0.017				3 0.002	3 0.014	3 0.007		3 0.014	3 0.007		1 0.014	1 0.005
	QCISD(T)=FULL					1 0.015		1 0.001						1 0.015	1 0.004	1 0.002	1 0.014	1 0.022	1 0.003	1 0.013
	QCISD(TQ)=FULL					1 0.015		1 0.001						1 0.016		1 0.002	1 0.014	1 0.021	1 0.002
Coupled Cluster	CCD		6 0.030	3 0.030	3 0.028	4 0.011	6 0.000	4 0.001	4 0.015	3 0.003	3 0.001		3 0.001	6 0.012	3 0.006		3 0.013	3 0.005		5 0.010	5 0.005
	CCSD					6 0.013	6 0.001	6 0.001	6 0.016				3 0.002	3 0.013	3 0.007	3 0.004	3 0.014	3 0.006	3 0.004	1 0.013	1 0.005
	CCSD=FULL					3 0.012							3 0.001	3 0.013	3 0.003	3 0.002	3 0.011	3 0.014	3 0.002	1 0.012	1 0.002
	CCSD(T)		1 0.038			6 0.013	6 0.001	6 0.002	6 0.017	1 0.004		2 0.007	3 0.002	6 0.014	6 0.008	3 0.004	6 0.014	6 0.007	3 0.004	5 0.011	5 0.006
	CCSD(T)=FULL					3 0.012							3 0.001	3 0.013	3 0.003	3 0.001	3 0.012	3 0.014	3 0.002	5 0.010	5 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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ	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	6 0.026	6 0.009	6 0.007	6 0.009	6 0.013	6 0.011			3 0.007
density functional	B1B95	6 0.024	3 0.010
	B3LYP	4 0.025	4 0.010	4 0.012	4 0.011	4 0.013	4 0.012			3 0.004
	PBEPBE									3 0.016
Moller Plesset perturbation	MP2	6 0.036	6 0.014	6 0.015	6 0.010	6 0.021	6 0.008			3 0.004

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.