| |
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 | -2401.3931991 | -2401.7500604 | 0.3568613 | 0.0000000 | 2401.7500604 | ||||||
| cm-1 | 1123.7 | 1175.6 | -51.9 | ||||||||
| eV | -65345.232 | 0.139 | -65345.093 | -65354.943 | 0.146 | -65354.797 | 9.711 | -0.006 | 9.704 | 0.000 | 65354.943 |