| |
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 | -829.9530597 | -830.3269741 | 0.3739144 | 0.0000000 | 830.3269741 | ||||||
| cm-1 | 1213.2 | 1391.0 | -177.8 | ||||||||
| eV | -22584.171 | 0.150 | -22584.021 | -22594.346 | 0.172 | -22594.174 | 10.175 | -0.022 | 10.153 | 0.000 | 22594.346 |