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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 | -1044.5163648 | -1044.8065534 | 0.2901886 | 0.0000000 | 1044.8065534 | ||||||
| cm-1 | 878.5 | 811.7 | 66.8 | ||||||||
| eV | -28422.736 | 0.109 | -28422.627 | -28430.632 | 0.101 | -28430.532 | 7.896 | 0.008 | 7.905 | 0.000 | 28430.632 |