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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 | -39.4574685 | -39.8154549 | 0.3579864 | 0.0000000 | 39.8154549 | ||||||
| cm-1 | 6684.9 | 6358.9 | 326.0 | ||||||||
| eV | -1073.692 | 0.829 | -1072.863 | -1083.434 | 0.788 | -1082.645 | 9.741 | 0.040 | 9.782 | 0.000 | 1083.434 |