XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for N2 (Nitrogen diatomic)
PBEPBE/cc-pVDZ
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -108.8573358 | -109.4142526 | 0.5569168 | ||||||
cm-1 | 1132.6 | 1171.1 | -38.5 | ||||||
eV | -2962.159 | 0.140 | -2962.018 | -2977.313 | 0.145 | -2977.168 | 15.154 | -0.005 | 15.150 |