| |
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 | -95.2723018 | -95.5906291 | 0.3183273 | 0.0000000 | 95.5906291 | ||||||
| cm-1 | 13174.9 | 13655.9 | -481.0 | ||||||||
| eV | -2592.491 | 1.633 | -2590.858 | -2601.153 | 1.693 | -2599.460 | 8.662 | -0.060 | 8.602 | 0.000 | 2601.153 |