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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 | -660.0416067 | -660.3242558 | 0.2826491 | 0.0000000 | 660.3242558 | ||||||
cm-1 | 269.3 | 212.0 | 57.4 | ||||||||
eV | -17960.646 | 0.033 | -17960.612 | -17968.337 | 0.026 | -17968.311 | 7.691 | 0.007 | 7.698 | 0.000 | 17968.337 |