XIV.K.1. (III.G.4.) |
Transition State Energies for CH3CH2Cl = CH2CH2 + HCl
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Energies in kJ/mol relative to reactant
semi-empirical | PM3 | 199.9 |
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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 | 264.6 | 290.8 | 271.4 | 269.6 | 273.2 | 271.7 | 258.3 |
density functional | B3LYP | 228.2 | 251.8 | 237.1 | 237.7 | 237.5 | 228.1 | |
mPW1PW91 | 236.9 | 262.7 | 247.5 | 245.4 | 245.7 | |||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 271.3 | 305.3 | 289.9 | 284.2 | 274.1 | 258.9 | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Quadratic configuration interaction | QCISD | 298.2 | 285.3 | |||||
Coupled Cluster | CCD | 311.7 | ||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |