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 C₆H₁₂ ((E)-2-Hexene)

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
	PM3	c1o c2o
composite	G2	c2e
	G3	c2e
	G3B3	c2e
	G4	c1e c2e c3e
	CBS-Q	c2e

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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-pVTZ
hartree fock	HF	c2ov	c2ov	c2ov	c2ov	c1o c2ov c3ov	c2ov	c2ov	c2ov	c2ov	c2ov		c2ov	c2ov	c2ov
density functional	LSDA		c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov			c2ov	c2ov
	BLYP	c2ov	c2ov	c2ov	c2ov	c1o c2ov c3ov	c2ov	c2ov	c2ov	c2ov	c2ov
	B1B95		c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov		c2ov	c2ov	c2ov
	B3LYP	c2ov	c2ov	c2ov	c2ov	c1o c2ov	c2ov	c2ov	c2ov	c2ov	c1o c2dnfv		c2ov	c2ov	c2ov	c1o c2ov
	B3LYPultrafine					c2ov										c2ov
	B3PW91	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov		c2ov	c2ov	c2ov
	mPW1PW91	c2ov	c2ov	c2ov	c2ov			c2ov	c2ov	c2ov	c2ov		c2ov	c2ov	c2ov
	M06-2X	c2ov	c2ov	c1o c2ov	c2ov	c2ov		c2ov	c2ov	c2ov			c2ov	c2ov	c2ov
	PBEPBE	c2ov	c2ov	c2ov	c2ov		c2ov		c2ov	c2ov	c2ov			c2ov
	HSEh1PBE	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2o	c2ov	c2ov	c2ov		c2ov	c2ov	c2ov
	TPSSh					c1o c2ov c3ov		c1o c2ov c3ov			c1o c2ov				c1o c2ov c3ov
	wB97X-D			c1o c2ov		c1o c2ov		c1o c2ov		c1o c2ov			c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov
	B97D3		c1o c2ov			c1o c2ov		c1o c2ov		c1o c2ov		c1o c2ov	c1o c2ov		c1o c2ov	c1o c2ov
		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-pVTZ
Moller Plesset perturbation	MP2	c2ov	c2ov	c2ov	c2ov	c1o c2ov	c2ov	c2ov	c1o c2ov	c2ov	c2ov		c2ov	c2ov
	MP2=FULL	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov		c2ov	c2ov	c2ov
	MP3					c2ov		c1o c2o c3o
	MP3=FULL					c1o c2ov c3ov		c1o c2ov c3ov
	B2PLYP														c1o c2ov
Configuration interaction	CID		c2ov	c2ov	c2ov	c2ov			c2ov
	CISD		c2ov	c2ov	c2ov	c2ov			c2ov
		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-pVTZ
Quadratic configuration interaction	QCISD		c2ov	c2ov	c2ov	c2ov	c2ov		c2ov	c2ov			c2ov
Coupled Cluster	CCD		c2ov	c2ov	c2ov	c2ov	c2ov			c2ov			c2ov
		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-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	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov			c1o c2ov
density functional	B3LYP	c2ov		c2ov	c2ov					c1o c2ov
	PBEPBE									c1o c2ov
Moller Plesset perturbation	MP2	c2ov	c2ov	c2ov	c2ov	c2ov	c2ov			c1o c2ov

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.