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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 | -243.8312989 | -244.2126496 | 0.3813507 | 0.0000000 | 244.2126496 | ||||||
cm-1 | 2802.9 | 3861.0 | -1058.1 | ||||||||
eV | -6634.987 | 0.348 | -6634.640 | -6645.364 | 0.479 | -6644.885 | 10.377 | -0.131 | 10.246 | 0.000 | 6645.364 |