III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for C2H4 (Ethylene)
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.Electron Affinities in eV
composite | G2 | -1.327 |
---|---|---|
G3 | -1.291 | |
G4 | -1.061 | |
CBS-Q | -1.327 |
Electron Affinities in eV
6-31G* | 6-31+G** | 6-311+G(3df,2p) | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.347 | -2.331 | -2.173 | -0.333 | |||
density functional | B1B95 | -1.860 | -0.765 | -0.710 | ||||
B3LYP | -0.705 | -0.771 | -0.613 | |||||
B3LYPultrafine | -0.724 | |||||||
B3PW91 | -1.702 | |||||||
M06-2X | -1.658 | |||||||
PBEPBE | -0.442 | |||||||
HSEh1PBE | -1.709 | |||||||
TPSSh | -2.681 | -1.758 | ||||||
wB97X-D | -0.976 | |||||||
B97D3 | -1.565 | -0.688 | 0.086 | |||||
6-31G* | 6-31+G** | 6-311+G(3df,2p) | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -1.231 | ||||||
B2PLYP=FULLultrafine | -2.974 | -1.717 | ||||||
6-31G* | 6-31+G** | 6-311+G(3df,2p) | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |