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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 | -856.6718492 | -857.0023062 | 0.3304571 | -856.5911646 | 0.4111416 | ||||||
| cm-1 | 309.8 | 261.7 | 48.1 | ||||||||
| eV | -23311.227 | 0.038 | -23311.188 | -23320.219 | 0.032 | -23320.186 | 8.992 | 0.006 | 8.998 | -23309.031 | 11.188 |