XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for HN3 (hydrogen azide)
PBEPBE/6-311G*
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -164.2650284 | -164.6596747 | 0.3946462 | ||||||
cm-1 | 4099.9 | 4532.2 | -432.4 | ||||||
eV | -4469.879 | 0.508 | -4469.370 | -4480.618 | 0.562 | -4480.056 | 10.739 | -0.054 | 10.685 |