| |
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 | -460.2117237 | -460.6771906 | 0.4654670 | 0.0000000 | 460.6771906 | ||||||
| cm-1 | 1274.9 | 1428.2 | -153.3 | ||||||||
| eV | -12522.998 | 0.158 | -12522.840 | -12535.664 | 0.177 | -12535.487 | 12.666 | -0.019 | 12.647 | 0.000 | 12535.664 |