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

Transition State Energies for CH4 + F = CH3 + HF


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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 110.9 102.2 86.1 85.5 93.0 88.3 82.6
density functional B3LYP -21.4            
Moller Plesset perturbation MP2 53.7 31.7 20.3 15.8 27.7 18.7 14.4
Quadratic configuration interaction QCISD 48.4            
Coupled Cluster CCD 59.4            
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.