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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 | -138.7925571 | -139.1279727 | 0.3354156 | 0.0000000 | 139.1279727 | ||||||
cm-1 | 5898.8 | 5359.8 | 539.0 | ||||||||
eV | -3776.738 | 0.731 | -3776.006 | -3785.865 | 0.665 | -3785.200 | 9.127 | 0.067 | 9.194 | 0.000 | 3785.865 |