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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | -96.1882863 | -96.3082594 | 0.1199731 | 0.0000000 | 96.3082594 | ||||||
| cm-1 | 16755.0 | 13742.2 | 3012.8 | ||||||||
| eV | -2617.416 | 2.077 | -2615.339 | -2620.681 | 1.704 | -2618.977 | 3.265 | 0.374 | 3.638 | 0.000 | 2620.681 |