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Transition State Energies for H + H2O = H2 + OH


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Energies in kJ/mol relative to reactant
Methods with predefined basis sets
semi-empirical AM1 58.8
PM3 12.6

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 aug-cc-pVTZ
hartree fock HF 78.0 111.4 116.8 117.5 108.7 114.4 117.7 -1196.0
density functional B3LYP -0.7 40.5 50.2   42.5 51.5    
mPW1PW91 13.9 56.8 66.1   57.3 66.5    
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   132.4 129.7 133.9 116.8 125.0 131.9 129.5
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD 57.2 97.5 91.7   80.8 84.0    
Coupled Cluster CCD 66.4 110.0 104.4 102.5 91.5 96.1 100.0  
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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.