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 C₄H₆O₂ (2,3-Butanedione)

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	c1o c3o
	PM3	c1o c2ov c3o
composite	G1	c1e
	G2MP2	c1e
	G2	c1e
	G3	c1e
	G3B3	c1e
	G3MP2	c3e
	G4	c1e c2e c3e
	CBS-Q	c1e

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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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov		c1ov	c1ov	c1ov	c1ov	c1ov	c1ov c3ov
density functional	LSDA	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c1ov	c1o c2ov	c1ov	c1ov	c1o c2ov c3o	c1o c2ov c3o			c1o c2ov c3o	c1ov	c1ov
	BLYP	c1o c2ov	c2o c3ov	c1o c2ov	c1ov	c1ov c2ov c3ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov	c1ov
	B1B95	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov	c1ov	c1ov	c1ov
	B3LYP	c1o c2ov c3ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov		c1ov	c1ov	c1ov	c1ov	c1ov
	B3LYPultrafine					c1ov											c1ov c2ov
	B3PW91	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov	c1ov
	mPW1PW91	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov	c1ov
	M06-2X			c1ov c2ov c3ov		c1ov						c1ov
	PBEPBE	c1o c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov		c1ov	c1ov
	PBE1PBE					c1ov
	HSEh1PBE		c1ov			c1ov		c1ov							c1ov
	TPSSh					c1ov c2ov c3ov		c1ov c2ov c3ov			c1ov				c1ov c2ov c3ov
	wB97X-D			c1o c2ov c3ov		c1o c2ov c3ov		c1o c2ov c3o		c1o c2ov c3o			c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c1o c2ov c3o
	B97D3		c1ov c2ov c3o			c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov	c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov	c1ov
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov		c1ov	c1ov	c1ov	c1ov
	MP2=FULL	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov	c1ov	c1ov
	MP3					c1ov		c1o c2o c3o
	MP3=FULL					c1ov c2ov c3ov		c1ov c2ov c3ov
	MP4		c1ov			c1ov
	B2PLYP					c1ov									c1ov
	B2PLYP=FULLultrafine					c1ov								c1ov	c1ov		c1ov
Configuration interaction	CID		c1ov	c1ov	c1ov	c1ov			c1ov
	CISD		c1ov	c1ov	c1ov	c1ov			c1ov
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov					c1ov
Coupled Cluster	CCD		c1ov	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov					c1ov
		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	aug-cc-pVDZ	aug-cc-pVTZ	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	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov c2ov c3ov
density functional	B3LYP	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov c2ov c3ov
	PBEPBE									c1ov c2ov c3ov
Moller Plesset perturbation	MP2	c1ov	c1ov	c1ov	c1ov	c1ov	c1ov			c1ov c2ov c3ov

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Single point energy calculations (select basis sets)

		aug-cc-pVTZ
Moller Plesset perturbation	MP2FC// MP2FC/6-31G*	c1e
Coupled Cluster	CCSD// MP2FC/6-31G*	c1e
	CCSD(T)// MP2FC/6-31G*	c1e

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.