| |
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 | -494.0513718 | -494.4077363 | 0.3563645 | 0.0000000 | 494.4077363 | ||||||
| cm-1 | 446.5 | 400.7 | 45.8 | ||||||||
| eV | -13443.822 | 0.055 | -13443.766 | -13453.519 | 0.050 | -13453.469 | 9.697 | 0.006 | 9.703 | 0.000 | 13453.519 |