| |
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 | -2401.0693020 | -2401.4396990 | 0.3703970 | 0.0000000 | 2401.4396990 | ||||||
| cm-1 | 3126.1 | 3173.5 | -47.4 | ||||||||
| eV | -65336.418 | 0.388 | -65336.031 | -65346.497 | 0.393 | -65346.104 | 10.079 | -0.006 | 10.073 | 0.000 | 65346.497 |