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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 | -2374.9030775 | -2375.1916872 | 0.2886096 | 0.0000000 | 2375.1916872 | ||||||
| cm-1 | 1101.1 | 1175.2 | -74.1 | ||||||||
| eV | -64624.399 | 0.137 | -64624.263 | -64632.253 | 0.146 | -64632.107 | 7.853 | -0.009 | 7.844 | 0.000 | 64632.253 |