| |
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 | -2675.6632137 | -2676.0256037 | 0.3623900 | 0.0000000 | 2676.0256037 | ||||||
| cm-1 | 148.2 | 178.0 | -29.8 | ||||||||
| eV | -72808.499 | 0.018 | -72808.480 | -72818.360 | 0.022 | -72818.338 | 9.861 | -0.004 | 9.857 | 0.000 | 72818.360 |