National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
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III	Calculated data
IV	Data comparisons
V	Cost comparisons
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VII	Tutorials and Units
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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 B₂ (Boron diatomic)

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 s2ov s3ov
composite	G1	s1e s2e s3e
	G2MP2	s1e s2e s3e
	G2	s1e s2e s3e
	G3	s1e s2e s3e
	G3B3	s1e s2e s3e
	G3MP2	s1e
	G4	s1e s2e s3e
	CBS-Q	s1e s2e s3e

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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	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3o	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov	s1ov	s1ov	s1ov s2ov s3ov
	ROHF		s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov			s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s3ov			s1ov
density functional	LSDA	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov			s1ov
	BLYP	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov s2ov s3ov			s1ov
	B1B95	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s2ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s2ov	s1ov s2ov s3ov	s1ov	s1ov	s1ov
	B3LYP	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov	s1ov	s1ov
	B3LYPultrafine		s1ov s2ov s3ov			s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov				s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	B3PW91	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov s2ov s3ov			s1ov
	mPW1PW91	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov			s1ov
	M06-2X	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	PBEPBE	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s2ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s2ov	s1ov s2ov s3ov			s1ov
	PBEPBEultrafine		s1ov s2ov s3ov			s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov				s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	PBE1PBE	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	HSEh1PBE	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3o	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	TPSSh		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	wB97X-D			s1ov s2ov s3ov		s1ov s2ov s3ov		s1ov s2ov s3ov		s1ov s2ov s3ov			s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov
	B97D3		s1ov s2ov s3ov			s1ov s2ov s3ov		s1ov s2ov s3ov		s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov			s1ov s2ov s3ov						s1ov s2ov s3ov
		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-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov	s1ov	s1ov
	MP2=FULL	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov	s1ov	s1ov
	PMP2					s1o		s1o
	ROMP2	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov	s1ov		s1ov	s1ov	s1ov		s1ov			s3ov			s1ov
	MP3					s1ov s2ov s3ov		s1ov s2ov s3ov					s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov								s1ov
	MP3=FULL					s1ov s2ov s3ov		s1ov s2ov s3ov					s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov								s1ov
	MP4		s1ov s2ov s3ov			s1ov s2ov s3ov				s1ov s2ov s3ov			s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	MP4=FULL		s1ov s2ov s3ov			s1ov s2ov s3ov				s1ov s2ov s3ov				s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	B2PLYP	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	B2PLYP=FULL	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov					s1ov
	B2PLYP=FULLultrafine					s1ov s2ov s3ov								s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov
Configuration interaction	CID		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov														s1ov
	CISD		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov														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	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s3ov			s1ov
	QCISD(T)					s1ov s2ov s3ov							s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov		s2ov s3ov			s1ov
	QCISD(T)=FULL					s2ov		s2ov						s2ov	s2ov	s2ov	s2ov	s2ov	s2ov
	QCISD(TQ)					s2ov		s2ov						s2ov	s2ov	s2ov	s2ov	s2ov	s2ov
	QCISD(TQ)=FULL					s2ov s3ov		s2ov s3ov						s2ov s3ov	s3ov	s2ov s3ov	s2ov s3ov	s2ov s3ov	s2ov s3ov
Coupled Cluster	CCD		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov		s1ov s2ov s3ov	s1ov s2ov s3ov		s3ov	s1ov	s1ov	s1ov
	CCSD					s1ov s2ov s3ov							s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov				s1ov
	CCSD=FULL					s1ov s2ov s3ov							s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov				s1ov
	CCSD(T)					s1ov s2ov s3ov						s1ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov	s1ov	s1ov
	CCSD(T)=FULL					s1ov s2ov s3ov							s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s3ov	s1ov	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	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	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 s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov
density functional	B1B95	s1ov	s1ov
	B3LYP	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov
	PBEPBE									s1ov s2ov s3ov
Moller Plesset perturbation	MP2	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov	s1ov s2ov s3ov			s1ov s2ov s3ov

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Single point energy calculations (select basis sets)

		6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2FC// HF/6-31G*	s1e		s1e			s1e
	MP2FC// B3LYP/6-31G*	s1e	s1e	s1e s2e s3e			s1e
	MP2FC// MP2FC/6-31G*			s1e	s1e	s3e	s1e
	MP4// HF/6-31G*	s1e		s1e			s1e
	MP4// B3LYP/6-31G*		s1e	s1e			s1e
	MP4// MP2/6-31G*			s1e			s1e
Coupled Cluster	CCSD// B3LYP/6-31G*	s1e
	CCSD(T)// B3LYP/6-31G*	s1e		s1e s2e s3e
	CCSD// MP2FC/6-31G*				s1e	s3e
	CCSD(T)// MP2FC/6-31G*				s1e	s3e

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.