| |
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 | -77.4792489 | -77.7920786 | 0.3128297 | 0.0000000 | 77.7920786 | ||||||
| cm-1 | 7263.1 | 7696.6 | -433.5 | ||||||||
| eV | -2108.318 | 0.901 | -2107.417 | -2116.830 | 0.954 | -2115.876 | 8.513 | -0.054 | 8.459 | 0.000 | 2116.830 |