XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for NH3 (Ammonia)
QCISD/cc-pVTZ
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -56.1008876 | -56.4658065 | 0.3649190 | ||||||
cm-1 | 6939.9 | 7287.4 | -347.5 | ||||||
eV | -1526.583 | 0.860 | -1525.722 | -1536.513 | 0.904 | -1535.609 | 9.930 | -0.043 | 9.887 |