XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for C2 (Carbon diatomic)
Experimental Ionization Energy is 11.4 ± 0.3 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 | 12.022 |
G3 | 11.912 | |
G3B3 | 11.904 | |
G3MP2 | 11.886 | |
G4 | 11.945 | |
CBS-Q | 11.912 |
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 | 7.702 | 7.661 | 7.732 | 7.758 | 7.884 | 7.877 | 7.763 | ||
density functional | B3LYP | 10.518 | 10.434 | 10.543 | 10.525 | 10.932 | 10.903 | 10.880 | ||
PBEPBE | 9.777 | |||||||||
Moller Plesset perturbation | MP2 | 11.314 | 11.333 | 11.556 | 11.614 | 11.760 | 11.766 | 12.108 |