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 CH₃SOCH₃ (Dimethyl sulfoxide)

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

composite	G1	e
	G2MP2	e
	G3MP2	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	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
density functional	BLYP		ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	B1B95	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	B3LYP	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	ov
	B3PW91	ov								ov	ov	ov	ov				ov	ov		ov	ov
	mPW1PW91	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	M06-2X	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	PBEPBE	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	PBEPBEultrafine		ov			ov	ov	ov	ov		ov	ov	ov	ov	ov		ov	ov		ov	ov
	PBE1PBE	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	HSEh1PBE	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov		ov	ov
	TPSSh	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov
	wB97X-D	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	o	ov	ov	o	ov	ov
	B97D3	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	o	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	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	o	ov	ov
	MP2=FULL	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov	o	ov	ov	o	ov	ov
	B2PLYP	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	o	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
		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-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
density functional	BLYP									ov
	B1B95									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

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

Barriers to internal rotation or inversion

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Methods with predefined basis sets

semi-empirical	AM1	s1c1t1
	PM3	s1c1t1

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Methods with standard basis sets

		3-21G	6-31G*	6-31+G**	cc-pVTZ
hartree fock	HF	s1c1t1	s1c1t1	s1c1t1
density functional	B3LYP	s1c1t1	s1c1t1	s1c1t1	s1c1t1
		3-21G	6-31G*	6-31+G**	cc-pVTZ

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.