![]() |
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 | -2646.7317756 | -2647.1081708 | 0.3763952 | 0.0000000 | 2647.1081708 | ||||||
cm-1 | 446.5 | 355.7 | 90.8 | ||||||||
eV | -72021.234 | 0.055 | -72021.179 | -72031.477 | 0.044 | -72031.432 | 10.242 | 0.011 | 10.253 | 0.000 | 72031.477 |