| |
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 | -39.4257941 | -39.7903723 | 0.3645782 | 0.0000000 | 39.7903723 | ||||||
| cm-1 | 6598.2 | 6286.5 | 311.7 | ||||||||
| eV | -1072.830 | 0.818 | -1072.012 | -1082.751 | 0.779 | -1081.972 | 9.921 | 0.039 | 9.959 | 0.000 | 1082.751 |