National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Transition State Energies for H + H2O = H2 + OH


Click on an entry for additional details
Energies in kJ/mol relative to reactant
Methods with predefined basis sets
semi-empirical AM1 58.8
PM3 12.6

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 78.0 111.4 116.8 117.5 108.7 114.4 117.7 -1196.0
density functional B3LYP -0.7 40.5 50.2   42.5 51.5    
mPW1PW91 13.9 56.8 66.1   57.3 66.5    
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   132.4 129.7 133.9 116.8 125.0 131.9 129.5
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 57.2 97.5 91.7   80.8 84.0    
Coupled Cluster CCD 66.4 110.0 104.4 102.5 91.5 96.1 100.0  
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.