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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 | -5147.1958906 | -5147.5847446 | 0.3888540 | 0.0000000 | 5147.5847446 | ||||||
cm-1 | 179.4 | 157.1 | 22.3 | ||||||||
eV | -140062.323 | 0.022 | -140062.301 | -140072.904 | 0.019 | -140072.885 | 10.581 | 0.003 | 10.584 | 0.000 | 140072.904 |