![]() |
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 | -830.6282572 | -831.0062556 | 0.3779984 | 0.0000000 | 831.0062556 | ||||||
cm-1 | 211.3 | 177.8 | 33.5 | ||||||||
eV | -22602.544 | 0.026 | -22602.518 | -22612.830 | 0.022 | -22612.808 | 10.286 | 0.004 | 10.290 | 0.000 | 22612.830 |