| |
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 | -99.5176864 | -100.0093445 | 0.4916581 | 0.0000000 | 100.0093445 | ||||||
| cm-1 | 853.8 | 857.9 | -4.1 | ||||||||
| eV | -2708.014 | 0.106 | -2707.908 | -2721.393 | 0.106 | -2721.286 | 13.379 | -0.001 | 13.378 | 0.000 | 2721.393 |