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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    
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 98.2 108.8 91.6 86.3 87.2 83.5 83.0
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Quadratic configuration interaction QCISD   91.7 75.3        
Coupled Cluster CCD   96.3 80.3 -106064.8   69.4 -105975.7
CCSD   91.8          
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary Predefined means the basis set used is determined by the method.