![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -153.6131945 | -154.0536110 | 0.4404165 | -153.5956846 | 0.4579264 | ||||||
cm-1 | 779.0 | 562.0 | 217.0 | ||||||||
eV | -4180.028 | 0.097 | -4179.931 | -4192.012 | 0.070 | -4191.942 | 11.984 | 0.027 | 12.011 | -4179.551 | 12.461 |