| |
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 | -39.4834093 | -39.8420766 | 0.3586673 | 0.0000000 | 39.8420766 | ||||||
| cm-1 | 6698.4 | 6287.3 | 411.1 | ||||||||
| eV | -1074.398 | 0.830 | -1073.568 | -1084.158 | 0.780 | -1083.379 | 9.760 | 0.051 | 9.811 | 0.000 | 1084.158 |