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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 | -139.1588951 | -139.6038652 | 0.4449701 | 0.0000000 | 139.6038652 | ||||||
| cm-1 | 6999.1 | 8233.6 | -1234.4 | ||||||||
| eV | -3786.706 | 0.868 | -3785.838 | -3798.814 | 1.021 | -3797.794 | 12.108 | -0.153 | 11.955 | 0.000 | 3798.814 |