| |
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 | -204.2389945 | -204.5881716 | 0.3491771 | 0.0000000 | 204.5881716 | ||||||
| cm-1 | 2519.0 | 1880.3 | 638.7 | ||||||||
| eV | -5557.626 | 0.312 | -5557.313 | -5567.127 | 0.233 | -5566.894 | 9.502 | 0.079 | 9.581 | 0.000 | 5567.127 |