XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for N3 (azide radical)
Experimental Ionization Energy is 11.06 ± 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
composite | G2 | 10.972 |
---|---|---|
G3 | 10.953 | |
G3B3 | 10.996 | |
G4 | 11.013 | |
CBS-Q | 10.932 |
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 | 8.374 | 8.730 | 8.382 | 8.824 | 8.469 | 8.467 | 8.960 | ||
density functional | B3LYP | 10.885 | 10.885 | 10.865 | 10.929 | 11.022 | 11.005 | 11.123 | ||
PBEPBE | 11.123 | |||||||||
wB97X-D | 10.755 | 10.797 | 10.738 | 10.839 | 10.819 | 10.807 |