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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 | -99.8514561 | -100.4141386 | 0.5626826 | 0.0000000 | 100.4141386 | ||||||
| cm-1 | 1407.3 | 1898.6 | -491.3 | ||||||||
| eV | -2717.096 | 0.174 | -2716.922 | -2732.408 | 0.235 | -2732.172 | 15.311 | -0.061 | 15.250 | 0.000 | 2732.408 |