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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 | -99.3992083 | -99.8759956 | 0.4767872 | 0.0000000 | 99.8759956 | ||||||
| cm-1 | 858.6 | 905.3 | -46.7 | ||||||||
| eV | -2704.790 | 0.106 | -2704.684 | -2717.764 | 0.112 | -2717.652 | 12.974 | -0.006 | 12.968 | 0.000 | 2717.764 |