| |
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 | -211.7571638 | -212.1116906 | 0.3545268 | 0.0000000 | 212.1116906 | ||||||
| cm-1 | 2414.6 | 1791.6 | 623.0 | ||||||||
| eV | -5762.205 | 0.299 | -5761.906 | -5771.853 | 0.222 | -5771.631 | 9.647 | 0.077 | 9.724 | 0.000 | 5771.853 |