| |
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 | -2660.9633497 | -2661.2358746 | 0.2725249 | 0.0000000 | 2661.2358746 | ||||||
| cm-1 | 231.8 | 298.4 | -66.5 | ||||||||
| eV | -72408.495 | 0.029 | -72408.466 | -72415.911 | 0.037 | -72415.874 | 7.416 | -0.008 | 7.408 | 0.000 | 72415.911 |