| |
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 | -534.7284307 | -535.1298424 | 0.4014117 | 0.0000000 | 535.1298424 | ||||||
| cm-1 | 528.0 | 411.9 | 116.1 | ||||||||
| eV | -14550.701 | 0.065 | -14550.635 | -14561.624 | 0.051 | -14561.572 | 10.923 | 0.014 | 10.937 | 0.000 | 14561.624 |