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 H + SiH₄ = H₂ + SiH₃

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	aug-cc-pVTZ
hartree fock	HF	51.1	69.3	62.6	64.5	62.3	63.3	60.9
density functional	B3LYP	2.3	7.6	3.7		4.3	5.3	3.8
	mPW1PW91	4.3	11.4	6.9		7.4	8.1
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2	43.7	57.4	43.5	-765017.1	39.3	35.6	34.7	-765054.2
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Quadratic configuration interaction	QCISD	35.2	46.5	34.8		29.5	25.1
Coupled Cluster	CCD	37.7	49.6	37.9	-765103.3	32.6	28.4
	CCSD	-760522.8	46.5	34.8		29.6
	CCSD(T)	-760769.4	43.6	33.6		28.2		-765023.3
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-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.