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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 | -279.5198914 | -279.9805800 | 0.4606886 | 0.0000000 | 279.9805800 | ||||||
| cm-1 | 2794.2 | 2635.0 | 159.2 | ||||||||
| eV | -7606.123 | 0.346 | -7605.777 | -7618.659 | 0.327 | -7618.332 | 12.536 | 0.020 | 12.556 | 0.000 | 7618.659 |