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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 | -341.5864602 | -341.9353114 | 0.3488512 | -341.5864267 | 0.3488847 | ||||||
cm-1 | 2972.5 | 2904.4 | 68.1 | ||||||||
eV | -9295.040 | 0.369 | -9294.672 | -9304.533 | 0.360 | -9304.173 | 9.493 | 0.008 | 9.501 | -9295.039 | 9.494 |