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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 | -1045.0140703 | -1045.2778741 | 0.2638038 | 0.0000000 | 1045.2778741 | ||||||
| cm-1 | 855.1 | 753.8 | 101.3 | ||||||||
| eV | -28436.279 | 0.106 | -28436.173 | -28443.457 | 0.093 | -28443.364 | 7.178 | 0.013 | 7.191 | 0.000 | 28443.457 |