XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for C3H5 (Allyl radical)
Experimental Ionization Energy is 8.18 ± 0.07 eVPlease note! These calculated ionizataion 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.
Ionization Energies in eV
composite | G2 | 8.194 |
---|---|---|
G3 | 8.292 | |
G3B3 | 8.227 | |
G4 | 8.243 | |
CBS-Q | 8.323 |
Ionization Energies in eV
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.703 | 7.577 | 7.786 | 7.639 | 7.809 | 7.813 | 7.649 | ||
density functional | B3LYP | 7.963 | 7.919 | 8.074 | 8.029 | 8.063 | 8.059 | 8.125 | ||
PBEPBE | 8.109 | |||||||||
Moller Plesset perturbation | MP2 | 7.305 | 7.341 | 7.394 | 7.437 | 7.403 | 7.402 | 7.761 |