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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 | -92.6815044 | -93.1626139 | 0.4811095 | 0.0000000 | 93.1626139 | ||||||
| cm-1 | 3799.1 | 3394.8 | 404.3 | ||||||||
| eV | -2521.992 | 0.471 | -2521.521 | -2535.084 | 0.421 | -2534.663 | 13.092 | 0.050 | 13.142 | 0.000 | 2535.084 |