XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for NaH (sodium hydride)
M06-2X/3-21G*
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -161.5307430 | -161.7840368 | 0.2532938 | ||||||
cm-1 | 156.1 | 557.3 | -401.2 | ||||||
eV | -4395.475 | 0.019 | -4395.456 | -4402.368 | 0.069 | -4402.298 | 6.892 | -0.050 | 6.843 |