| |
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 | -2536.4121909 | -2536.6818617 | 0.2696708 | 0.0000000 | 2536.6818617 | ||||||
| cm-1 | 235.8 | 189.4 | 46.4 | ||||||||
| eV | -69019.286 | 0.029 | -69019.257 | -69026.624 | 0.023 | -69026.600 | 7.338 | 0.006 | 7.344 | 0.000 | 69026.624 |