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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 | -2166.4707558 | -2166.7330055 | 0.2622497 | 0.0000000 | 2166.7330055 | ||||||
| cm-1 | 413.0 | 358.9 | 54.1 | ||||||||
| eV | -58952.667 | 0.051 | -58952.616 | -58959.804 | 0.044 | -58959.759 | 7.136 | 0.007 | 7.143 | 0.000 | 58959.804 |