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 GaP (Gallium monophosphide)

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	s4dnf
composite	G1	s1e s4e
	G2MP2	s1e s4e
	G2	s1e s4e
	G3	s1e s4e
	G3B3	s1e s4e
	G4	s1e s4e
	CBS-Q	s1e s4e

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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 s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov
	ROHF		s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov			s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov
density functional	LSDA	s1ov s4o		s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4ov	s1ov s4dnf	s1ov s4o	s1ov s4ov		s1ov s4ov	s1ov s4dnf	s1ov s4dnf		s1ov s4ov	s1ov s4dnf
	BLYP	s1dnfv s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	B1B95	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	B3LYP	s1dnfv s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	B3LYPultrafine		s1ov s4ov			s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov				s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	B3PW91	s1dnfv s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	mPW1PW91	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	M06-2X	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	PBEPBE	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf	s1ov s4dnf		s1ov s4dnf	s1ov s4dnf	s1ov s4dnf		s1ov s4dnf	s1ov s4dnf
	PBEPBEultrafine		s1ov s4ov			s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov				s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	PBE1PBE	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	HSEh1PBE	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	TPSSh	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	wB97X-D	s1dnfv s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	B97D3											s1ov								s1ov
		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 s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	MP2=FULL	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	ROMP2	s1dnf		s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov		s1ov	s1ov	s1ov		s1ov
	MP3					s1ov s4ov		s1ov s4ov					s1ov s4ov	s1ov s4ov	s1ov s4ov
	MP3=FULL		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	MP4		s1ov s4ov			s1ov s4ov				s1ov s4ov			s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	MP4=FULL		s1ov s4ov			s1ov s4ov				s1ov s4ov				s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	B2PLYP	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	B2PLYP=FULL	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	B2PLYP=FULLultrafine	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
Configuration interaction	CID		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov			s1ov s4ov
	CISD		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov			s1ov s4ov
		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 s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	QCISD(T)					s1ov s4ov			s1ov s4ov				s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	QCISD(T)=FULL					s1ov s4ov		s1ov s4ov						s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	QCISD(TQ)					s1ov s4ov		s1ov s4ov						s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1o s4ov
	QCISD(TQ)=FULL					s1ov s4ov		s1ov s4ov						s1ov s4ov	s1ov s4ov	s4dnf	s1ov s4ov	s1dnf s4dnf	s4dnf
Coupled Cluster	CCD		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov		s1ov s4ov	s1ov s4ov
	CCSD					s1ov s4ov					s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	CCSD=FULL					s1ov s4ov					s1ov s4ov		s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	CCSD(T)					s1ov s4ov	s1ov s4ov		s1ov s4ov				s1ov s4ov	s1ov s4ov	s1ov s4ov	s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
	CCSD(T)=FULL					s1ov s4ov							s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov	s1ov s4ov
		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 s4ov		s1ov s4ov		s1ov s4ov	s1ov s4ov			s1ov
density functional	B3LYP	s1ov s4ov		s1ov s4ov		s1ov s4ov	s1ov s4ov			s1ov
	wB97X-D	s1ov s4ov		s1ov s4ov		s1ov s4ov	s1ov s4ov
Moller Plesset perturbation	MP2	s1ov s4ov		s1ov s4ov		s1ov s4ov	s1ov s4ov			s1ov

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.