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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 | -5143.1613704 | -5143.5607766 | 0.3994062 | 0.0000000 | 5143.5607766 | ||||||
cm-1 | 191.2 | 168.1 | 23.1 | ||||||||
eV | -139952.538 | 0.024 | -139952.515 | -139963.407 | 0.021 | -139963.386 | 10.868 | 0.003 | 10.871 | 0.000 | 139963.407 |