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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 | -957.6400595 | -957.9305615 | 0.2905020 | 0.0000000 | 957.9305615 | ||||||
cm-1 | 3788.1 | 3419.7 | 368.4 | ||||||||
eV | -26058.711 | 0.470 | -26058.242 | -26066.616 | 0.424 | -26066.192 | 7.905 | 0.046 | 7.951 | 0.000 | 26066.616 |