XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CH3CHCH3 (Isopropyl radical)
Experimental Ionization Energy is 7.37 ± 0.02 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 | 7.394 |
---|---|---|
G3 | 7.463 | |
G3B3 | 7.480 | |
G4 | 7.506 | |
CBS-Q | 7.458 |
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 | 7.000 | 6.938 | 7.040 | 6.972 | 7.055 | 7.057 | 7.554 | ||
density functional | B3LYP | 7.347 | 7.304 | 7.433 | 7.396 | 7.346 | 7.344 | 7.905 | ||
PBEPBE | 7.697 | |||||||||
wB97X-D | 7.289 | 7.241 | 7.351 | 7.310 | 7.332 | 7.329 | ||||
Moller Plesset perturbation | MP2 | 7.120 | 7.083 | 7.181 | 7.133 | 7.149 | 7.146 | 7.568 |