| |
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 | -2649.0744234 | -2649.4554447 | 0.3810213 | 0.0000000 | 2649.4554447 | ||||||
| cm-1 | 2629.2 | 2685.4 | -56.2 | ||||||||
| eV | -72084.981 | 0.326 | -72084.655 | -72095.349 | 0.333 | -72095.016 | 10.368 | -0.007 | 10.361 | 0.000 | 72095.349 |