| |
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 | -106.4767696 | -106.9323766 | 0.4556071 | 0.0000000 | 106.9323766 | ||||||
| cm-1 | 161.6 | 451.4 | -289.7 | ||||||||
| eV | -2897.380 | 0.020 | -2897.360 | -2909.778 | 0.056 | -2909.722 | 12.398 | -0.036 | 12.362 | 0.000 | 2909.778 |