XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NH3 (Ammonia)
Experimental Ionization Energy is 10.07 ± 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
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
composite | G2 | 10.137 |
G3 | 10.085 | |
G3B3 | 10.104 | |
G3MP2 | 10.102 | |
G4 | 10.117 | |
CBS-Q | 10.115 |
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 | 8.306 | 8.417 | 8.362 | 8.463 | 8.385 | 8.387 | 8.542 | ||
density functional | B3LYP | 9.623 | 9.789 | 9.709 | 9.874 | 9.768 | 9.765 | 10.134 | ||
PBEPBE | 10.102 | |||||||||
Moller Plesset perturbation | MP2 | 9.118 | 9.533 | 9.239 | 9.626 | 9.224 | 9.228 | 10.110 |