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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III.F.2.

Completed calculations for AlGa (Aluminum Gallium)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.

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Methods with predefined basis sets

semi-empirical	PM3	s1ov s2o
composite	G1	s1e s2e
	G2MP2	s1e s2e
	G2	s1e s2e
	G3	s1e s2e
	G3B3	s1e s2e
	G4	s1e s2e
	CBS-Q	s1e s2e

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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-pVTZ
hartree fock	HF	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2ov
	ROHF		s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov			s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov
density functional	LSDA	s1ov	s1ov	s1ov	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov	s1ov s2o	s1ov		s1ov s2o	s1ov
	BLYP		s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov		s1ov	s1ov	s1ov		s1ov	s1ov
	B1B95	s1ov s2o	s1ov	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	B3LYP	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
	B3LYPultrafine		s1ov s2o			s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o				s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	B3PW91	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	mPW1PW91	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	M06-2X	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2ov	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	PBEPBE	s1ov s2o	s1ov	s1ov s2o	s1ov	s1ov s2o	s1ov s2o	s1ov	s1ov	s1ov	s1ov s2o		s1ov	s1ov	s1ov		s1ov	s1ov
	PBEPBEultrafine		s1ov			s1ov	s1ov	s1ov	s1ov				s1ov	s1ov	s1ov		s1ov	s1ov
	PBE1PBE	s1ov s2o	s1ov	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	HSEh1PBE	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	TPSSh	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
	wB97X-D	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
	B97D3											s1ov								s1ov s2dnf
		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-pVTZ
Moller Plesset perturbation	MP2	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
	MP2=FULL	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
	ROMP2		s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov		s1ov	s1ov	s1ov		s1ov
	MP3					s1ov s2o		s1ov s2o					s1ov s2o	s1ov s2o	s1ov s2o
	MP3=FULL		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	MP4		s1ov s2o			s1ov s2o				s1ov s2o			s1ov s2o	s1ov s2o	s2o		s1ov s2o	s1ov s2o
	MP4=FULL		s1ov s2o			s1ov s2o				s1ov s2o				s1ov s2o	s2o		s1ov s2o	s1ov s2o
	B2PLYP	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	B2PLYP=FULL	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	B2PLYP=FULLultrafine	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2ov	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2ov	s1ov s2ov		s1ov s2o	s1ov s2ov
Configuration interaction	CID		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o			s1ov s2o
	CISD		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o			s1ov s2o
		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-pVTZ
Quadratic configuration interaction	QCISD		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	QCISD(T)					s1ov s2o			s1ov s2o				s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	QCISD(T)=FULL					s1ov s2o		s1ov s2o						s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
	QCISD(TQ)					s1ov s2o		s1ov s2o						s1ov s2o	s1ov	s1ov	s1ov s2o	s1ov s2o	s1ov
	QCISD(TQ)=FULL					s1ov s2o		s1ov s2o						s1ov s2o	s1o s2o		s1o s2o	s2o
Coupled Cluster	CCD		s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o		s1ov s2o	s1ov s2o
	CCSD					s1ov s2o					s1ov s2o		s1ov s2o	s1ov s2o	s1ov s2o	s2o	s1ov s2o	s1ov s2o	s1ov s2o
	CCSD=FULL					s1ov s2o					s1ov s2o		s1o s2o	s1ov s2o	s1o s2o	s1o s2o	s1ov s2o	s1ov s2o	s1o s2o
	CCSD(T)					s1ov s2o	s1ov s2o		s1ov s2o				s1ov s2o	s1ov s2o	s1ov s2o	s2o	s1ov s2o	s1ov s2o	s1ov s2o
	CCSD(T)=FULL					s1ov s2o							s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o	s1ov s2o
		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-pVTZ

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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	s1ov s2o		s1ov s2o		s1ov s2o	s1ov s2o			s1ov s2ov
density functional	B3LYP	s1ov s2o		s1ov s2o		s1ov s2o	s1ov s2o			s1ov s2ov
	PBEPBE									s1ov s2ov
	wB97X-D	s1ov s2o		s1ov s2o		s1ov s2o	s1ov s2o
Moller Plesset perturbation	MP2	s1ov s2o		s1ov s2o		s1ov s2o	s1ov s2o			s1ov s2ov

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.