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 HBS (hydrogen boron sulfide)

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	AM1	ov
	PM3	ov
composite	G1	e
	G2MP2	e
	G2	e
	G3	e
	G3B3	e
	G3MP2	e
	G4	e
	CBS-Q	e

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

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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
Moller Plesset perturbation	MP2FC// HF/6-31G*	e	e	e	e	e
	MP2FC// B3LYP/6-31G*	e	e	e	e	e
	MP2FC// MP2FC/6-31G*	e	e	e	e	e
	MP4// HF/6-31G*	e		e
	MP4// B3LYP/6-31G*		e	e
	MP4// MP2/6-31G*	e		e
Coupled Cluster	CCSD// HF/6-31G*	e	e	e	e	e
	CCSD(T)// HF/6-31G*	e	e	e	e	e
	CCSD// B3LYP/6-31G*	e
	CCSD(T)// B3LYP/6-31G*	e	e	e	e
	CCSD(T)//B3LYP/6-31G(2df,p)			e
	CCSD// MP2FC/6-31G*	e	e	e	e	e
	CCSD(T)// MP2FC/6-31G*	e	e	e	e	e

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.