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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 | -436.4871213 | -436.8334571 | 0.3463358 | 0.0000000 | 436.8334571 | ||||||
| cm-1 | 5111.8 | 5205.6 | -93.8 | ||||||||
| eV | -11877.419 | 0.634 | -11876.785 | -11886.843 | 0.645 | -11886.197 | 9.424 | -0.012 | 9.413 | 0.000 | 11886.843 |