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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 | -5137.3999698 | -5137.7997856 | 0.3998158 | 0.0000000 | 5137.7997856 | ||||||
cm-1 | 187.3 | 168.5 | 18.8 | ||||||||
eV | -139795.763 | 0.023 | -139795.739 | -139806.642 | 0.021 | -139806.621 | 10.880 | 0.002 | 10.882 | 0.000 | 139806.642 |