| |
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 | -78.9888201 | -79.4449727 | 0.4561526 | 0.0000000 | 79.4449727 | ||||||
| cm-1 | 725.4 | 753.3 | -27.9 | ||||||||
| eV | -2149.395 | 0.090 | -2149.305 | -2161.808 | 0.093 | -2161.714 | 12.413 | -0.003 | 12.409 | 0.000 | 2161.808 |