| |
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 | -2551.4390302 | -2551.8629688 | 0.4239387 | 0.0000000 | 2551.8629688 | ||||||
| cm-1 | 720.9 | 1078.3 | -357.4 | ||||||||
| eV | -69428.187 | 0.089 | -69428.097 | -69439.723 | 0.134 | -69439.589 | 11.536 | -0.044 | 11.492 | 0.000 | 69439.723 |