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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 | -1043.8366551 | -1044.0491213 | 0.2124662 | 0.0000000 | 1044.0491213 | ||||||
| cm-1 | 872.1 | 702.5 | 169.6 | ||||||||
| eV | -28404.240 | 0.108 | -28404.132 | -28410.021 | 0.087 | -28409.934 | 5.781 | 0.021 | 5.803 | 0.000 | 28410.021 |