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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 | -622.2178640 | -622.6721592 | 0.4542952 | -622.2171188 | 0.4550404 | ||||||
| cm-1 | 2998.7 | 2481.5 | 517.2 | ||||||||
| eV | -16931.409 | 0.372 | -16931.037 | -16943.771 | 0.308 | -16943.463 | 12.362 | 0.064 | 12.426 | -16931.389 | 12.382 |