| |
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 | -2150.2726800 | -2150.7051981 | 0.4325181 | -2150.2726162 | 0.4325819 | ||||||
| cm-1 | 411.5 | 461.6 | -50.1 | ||||||||
| eV | -58511.895 | 0.051 | -58511.844 | -58523.665 | 0.057 | -58523.607 | 11.769 | -0.006 | 11.763 | -58511.894 | 11.771 |