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Transition State Energies for H + H2S = H2 + HS


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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
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 54.5 -1890.4 53.5 50.8 52.1 50.0
density functional B3LYP 1.8 -0.9     1.6  
mPW1PW91 6.0 2.9        
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 47.4 36.4   32.9 29.9  
Coupled Cluster CCSD 36.8 27.5        
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.