XIV.K.1. (III.G.4.) |
Transition State Energies for CH4 + F = CH3 + HF
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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 | 110.9 | 102.2 | 86.1 | 85.5 | 93.0 | 88.3 | 82.6 |
density functional | B3LYP | -21.4 | ||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 53.7 | 31.7 | 20.3 | 15.8 | 27.7 | 18.7 | 14.4 |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Quadratic configuration interaction | QCISD | 48.4 | ||||||
Coupled Cluster | CCD | 59.4 | ||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |