| |
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 | -498.7457732 | -499.1222733 | 0.3765002 | 0.0000000 | 499.1222733 | ||||||
| cm-1 | 7386.2 | 7952.6 | -566.4 | ||||||||
| eV | -13571.563 | 0.916 | -13570.647 | -13581.808 | 0.986 | -13580.822 | 10.245 | -0.070 | 10.175 | 0.000 | 13581.808 |