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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 | -138.7804731 | -139.1082453 | 0.3277722 | 0.0000000 | 139.1082453 | ||||||
cm-1 | 5724.2 | 5210.6 | 513.6 | ||||||||
eV | -3776.409 | 0.710 | -3775.699 | -3785.328 | 0.646 | -3784.682 | 8.919 | 0.064 | 8.983 | 0.000 | 3785.328 |