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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 | -622.5187183 | -622.9751157 | 0.4563974 | 0.0000000 | 622.9751157 | ||||||
| cm-1 | 3120.8 | 2507.1 | 613.7 | ||||||||
| eV | -16939.596 | 0.387 | -16939.209 | -16952.015 | 0.311 | -16951.704 | 12.419 | 0.076 | 12.495 | 0.000 | 16952.015 |