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

Transition State Energies for H + CH4 = H2 + 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 99.8 105.6 99.1 99.2 99.2 99.0 98.1
density functional B3LYP 39.5 43.7 38.4   39.9 40.6 39.7
mPW1PW91 48.4 53.2 47.3   48.4    
Moller Plesset perturbation MP2 98.2 108.8 91.6 86.3 87.2 83.5 83.0
Quadratic configuration interaction QCISD   91.7 75.3        
Coupled Cluster CCD   96.3 80.3 -106064.8   69.4 -105975.7
CCSD   91.8          
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.