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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 | -341.6086466 | -341.9545353 | 0.3458886 | 0.0000000 | 341.9545353 | ||||||
cm-1 | 2852.7 | 2788.3 | 64.4 | ||||||||
eV | -9295.644 | 0.354 | -9295.290 | -9305.056 | 0.346 | -9304.710 | 9.412 | 0.008 | 9.420 | 0.000 | 9305.056 |