XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for SCl (sulfur monochloride)
Experimental Ionization Energy is 9.57 ± 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 | AM1 | |
---|---|---|
composite | G2 | 9.563 |
G3 | 9.566 | |
G3B3 | 9.570 | |
G4 | 9.613 | |
CBS-Q | 9.559 |
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 | 8.993 | 8.936 | 8.763 | ||||||
density functional | B3LYP | 10.237 | 9.702 | 10.156 | 9.638 | 10.398 | 10.277 | 9.564 | ||
PBEPBE | 9.388 | |||||||||
Moller Plesset perturbation | MP2 | 9.722 | 9.274 | 9.701 | 9.256 | 9.891 | 9.807 | 9.414 |