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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -507.8463473 | -508.3013955 | 0.4550482 | 0.0000000 | 508.3013955 | ||||||
cm-1 | 614.8 | 446.6 | 168.2 | ||||||||
eV | -13819.202 | 0.076 | -13819.126 | -13831.584 | 0.055 | -13831.529 | 12.382 | 0.021 | 12.403 | 0.000 | 13831.584 |