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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 | -398.9816595 | -399.3638789 | 0.3822194 | 0.0000000 | 399.3638789 | ||||||
cm-1 | 3132.1 | 3225.5 | -93.4 | ||||||||
eV | -10856.843 | 0.388 | -10856.455 | -10867.244 | 0.400 | -10866.844 | 10.401 | -0.012 | 10.389 | 0.000 | 10867.244 |