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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 | -38.0303447 | -38.4196221 | 0.3892774 | 0.0000000 | 38.4196221 | ||||||
| cm-1 | 1372.0 | 1372.1 | -0.1 | ||||||||
| eV | -1034.858 | 0.170 | -1034.688 | -1045.451 | 0.170 | -1045.281 | 10.593 | -0.000 | 10.593 | 0.000 | 1045.451 |