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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 | -2863.4616877 | -2863.7301759 | 0.2684882 | 0.0000000 | 2863.7301759 | ||||||
| cm-1 | 275.1 | 209.9 | 65.2 | ||||||||
| eV | -77918.755 | 0.034 | -77918.721 | -77926.061 | 0.026 | -77926.035 | 7.306 | 0.008 | 7.314 | 0.000 | 77926.061 |