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

Transition State Energies for H + H2O = H2 + OH


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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    
Moller Plesset perturbation MP2   132.4 129.7 133.9 116.8 125.0 131.9 129.5
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  
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.