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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 | -627.1953902 | -627.5203806 | 0.3249904 | 0.0000000 | 627.5203806 | ||||||
| cm-1 | 182.5 | 258.8 | -76.2 | ||||||||
| eV | -17066.855 | 0.023 | -17066.832 | -17075.698 | 0.032 | -17075.666 | 8.843 | -0.009 | 8.834 | 0.000 | 17075.698 |