| |
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 | -39.1899466 | -39.5522198 | 0.3622732 | 0.0000000 | 39.5522198 | ||||||
| cm-1 | 6388.6 | 6119.2 | 269.4 | ||||||||
| eV | -1066.413 | 0.792 | -1065.621 | -1076.271 | 0.759 | -1075.512 | 9.858 | 0.033 | 9.891 | 0.000 | 1076.271 |