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 CH₃OOH (Methyl peroxide)

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	o
	PM3	ov
composite	G1	e
	G2MP2	e
	G2	e
	G3	e
	G3MP2	e
	G4	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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	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
	BLYP	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
	B3LYP	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov	ov	ov			ov	ov
	B3LYPultrafine														ov			ov
	B3PW91	ov	ov	ov	ov	ov	ov	ov	ov	ov				ov	ov		ov		ov
	mPW1PW91	ov	ov	ov	ov	ov	ov	ov	ov	ov				ov	ov				ov
	M06-2X			ov		ov						ov
	PBEPBE	ov		ov						ov		ov						ov
	PBEPBEultrafine					ov
	PBE1PBE					ov
	HSEh1PBE		ov			ov		ov							ov
	TPSSh					ov		ov			ov				ov
	wB97X-D			ov		ov		ov		ov			ov	ov	ov			ov
	B97D3		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	ov	ov	ov	ov	ov	ov	ov	ov	ov			ov	ov	ov		ov		ov
	MP2=FULL		ov	ov	ov	ov	ov	ov	ov	ov				ov	ov				ov
	MP3							o
	MP3=FULL					ov		ov
	MP4		ov			ov
	B2PLYP					ov									ov
	B2PLYP=FULLultrafine					ov								ov	ov			ov
Configuration interaction	CID					ov
	CISD					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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		ov	ov	ov	ov	ov		ov					ov
Coupled Cluster	CCD		ov	ov	ov	ov	ov		ov					ov
	CCSD(T)					o
		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	cc-pV(T+d)Z	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	B1B95	ov	ov
	B3LYP	ov	ov	ov	ov	ov	ov			ov
	PBEPBE									ov
Moller Plesset perturbation	MP2	ov	ov	ov	ov	ov	ov			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	cc-pV(T+d)Z
Moller Plesset perturbation	MP2FC// HF/6-31G*	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			e
	MP4// MP2/6-31G*			e			e
Coupled Cluster	CCSD// B3LYP/6-31G*	e
	CCSD(T)// B3LYP/6-31G*	e		e
	CCSD// MP2FC/6-31G*				e	e
	CCSD(T)// MP2FC/6-31G*				e	e

Barriers to internal rotation or inversion

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Methods with predefined basis sets

semi-empirical	AM1	s1c1t2
	PM3	s1c1t2

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Methods with standard basis sets

		3-21G	6-31G*	6-31+G**	cc-pVTZ
hartree fock	HF	s1c1t2	s1c1t2	s1c1t2	s1c1t2
density functional	B3LYP	s1c1t2	s1c1t2	s1c1t2	s1c1t2
		3-21G	6-31G*	6-31+G**	cc-pVTZ
Moller Plesset perturbation	MP2	s1c1t2	s1c1t2	s1c1t2	s1c1t2
		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.