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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 | -621.2408763 | -621.5491566 | 0.3082803 | 0.0000000 | 621.5491566 | ||||||
| cm-1 | 77.4 | 176.5 | -99.1 | ||||||||
| eV | -16904.824 | 0.010 | -16904.814 | -16913.213 | 0.022 | -16913.191 | 8.389 | -0.012 | 8.376 | 0.000 | 16913.213 |