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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 | -117.8789368 | -118.1491346 | 0.2701978 | 0.0000000 | 118.1491346 | ||||||
| cm-1 | 18698.2 | 18620.1 | 78.2 | ||||||||
| eV | -3207.649 | 2.318 | -3205.331 | -3215.001 | 2.309 | -3212.693 | 7.352 | 0.010 | 7.362 | 0.000 | 3215.001 |