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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 | -92.5283624 | -92.9064960 | 0.3781336 | -92.5210349 | 0.3854611 | ||||||
cm-1 | 5038.0 | 5212.6 | -174.6 | ||||||||
eV | -2517.825 | 0.625 | -2517.200 | -2528.114 | 0.646 | -2527.468 | 10.290 | -0.022 | 10.268 | -2517.625 | 10.489 |