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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 | -957.4912858 | -957.7835527 | 0.2922670 | 0.0000000 | 957.7835527 | ||||||
cm-1 | 3763.3 | 3386.2 | 377.1 | ||||||||
eV | -26054.663 | 0.467 | -26054.196 | -26062.616 | 0.420 | -26062.196 | 7.953 | 0.047 | 8.000 | 0.000 | 26062.616 |