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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

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

Transition State Energies for H + H₂S = H₂ + HS

Click on an entry for additional details

---

Energies in kJ/mol relative to reactant

Methods with predefined basis sets

---

Energies in kJ/mol relative to reactant

Methods with standard basis sets

		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
hartree fock	HF	54.5	-1890.5	53.5	50.8	52.1	50.0
density functional	B3LYP	1.8	-0.9			1.6
	mPW1PW91	6.0	2.9
		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
Moller Plesset perturbation	MP2	47.4	36.4		32.9	29.9
Coupled Cluster	CCSD	36.8	27.5
		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.