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

Transition State Energies for OH + CH4 = H2O + CH3


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Energies in kJ/mol relative to reactant
Methods with predefined basis sets

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        
Moller Plesset perturbation MP2     45.6 37.4      
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        
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.