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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XIV.K.1. (III.G.4.)

Transition State Energies for OH + CH₄ = H₂O + CH₃

Click on an entry for additional details

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Energies in kJ/mol relative to reactant

Methods with predefined basis sets

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Energies in kJ/mol relative to reactant

Methods with standard basis sets

		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
hartree fock	HF	122.5	130.7	118.4	117.0	118.7	118.2	113.9
density functional	B3LYP		19.6	9.8				5.3
	mPW1PW91		20.2	10.6
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
Moller Plesset perturbation	MP2			45.6	37.4
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
Quadratic configuration interaction	QCISD	66.1	62.6	46.6
Coupled Cluster	CCD	75.8		59.7		58.0
	CCSD			47.9
	CCSD(T)			40.9
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ

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.