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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 | -130.1152255 | -130.4850341 | 0.3698086 | 0.0000000 | 130.4850341 | ||||||
cm-1 | 2916.8 | 2989.4 | -72.5 | ||||||||
eV | -3540.615 | 0.362 | -3540.254 | -3550.678 | 0.371 | -3550.308 | 10.063 | -0.009 | 10.054 | 0.000 | 3550.678 |