XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CaH (Calcium monohydride)
Experimental Ionization Energy is 5.86 ± 0.09 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 | 5.639 |
G3 | 5.681 | |
G3B3 | 5.690 | |
G4 | 5.671 | |
CBS-Q | 5.497 |
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 | 5.771 | 5.791 | 5.792 | 5.536 | 5.425 | ||||
density functional | B3LYP | 5.926 | 5.937 | 6.178 | 5.885 | 5.766 | ||||
PBEPBE | 5.664 | |||||||||
Moller Plesset perturbation | MP2 | 5.718 | 5.735 | 5.739 | 5.530 | 5.455 |