| |
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 | -459.8105219 | -460.2602629 | 0.4497410 | 0.0000000 | 460.2602629 | ||||||
| cm-1 | 1319.0 | 1457.3 | -138.4 | ||||||||
| eV | -12512.081 | 0.164 | -12511.917 | -12524.319 | 0.181 | -12524.138 | 12.238 | -0.017 | 12.221 | 0.000 | 12524.319 |