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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        
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2     45.6 37.4      
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
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        
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.