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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 | -76.1804885 | -76.5767344 | 0.3962458 | 0.0000000 | 76.5767344 | ||||||
| cm-1 | 5214.8 | 5511.0 | -296.2 | ||||||||
| eV | -2072.977 | 0.647 | -2072.330 | -2083.759 | 0.683 | -2083.076 | 10.782 | -0.037 | 10.746 | 0.000 | 2083.759 |