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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 | -5143.4755761 | -5143.8688684 | 0.3932923 | 0.0000000 | 5143.8688684 | ||||||
cm-1 | 194.1 | 168.6 | 25.5 | ||||||||
eV | -139961.088 | 0.024 | -139961.064 | -139971.790 | 0.021 | -139971.769 | 10.702 | 0.003 | 10.705 | 0.000 | 139971.790 |