| |
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 | -2969.2692823 | -2969.6315016 | 0.3622193 | 0.0000000 | 2969.6315016 | ||||||
| cm-1 | 212.2 | 189.8 | 22.4 | ||||||||
| eV | -80797.926 | 0.026 | -80797.900 | -80807.783 | 0.024 | -80807.759 | 9.856 | 0.003 | 9.859 | 0.000 | 80807.783 |