XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CS (carbon monosulfide)
Experimental Ionization Energy is 11.33 ± 0.01 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
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 11.406 |
G3 | 11.379 | |
G4 | 11.413 |
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 | 9.846 | 9.975 | 9.779 | 9.899 | 9.819 | 9.813 | 9.862 | ||
density functional | B3LYP | 11.657 | 11.508 | 11.605 | 11.436 | 11.581 | 11.574 | 11.416 | ||
PBEPBE | 11.248 | |||||||||
Moller Plesset perturbation | MP2 | 11.627 | 11.887 | 11.708 | 11.865 | 11.581 | 11.652 | 12.043 |