| |
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 | -114.0891813 | -114.4819219 | 0.3927406 | 0.0000000 | 114.4819219 | ||||||
| cm-1 | 5045.9 | 5583.5 | -537.6 | ||||||||
| eV | -3104.525 | 0.626 | -3103.899 | -3115.212 | 0.692 | -3114.519 | 10.687 | -0.067 | 10.620 | 0.000 | 3115.212 |