XIV.K.1. (III.G.4.) |
Transition State Energies for H + CH4 = H2 + 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 | 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 | 48.5 | 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 | -106066.5 | 69.4 | -105977.4 | ||
CCSD | 91.8 | |||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |