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XIV.K.1. (III.G.4.) |
Transition State Energies for OH + CH4 = H2O + CH3
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Energies in kJ/mol relative to reactant
Energies in kJ/mol relative to reactant
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 |