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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 | -75.9729617 | -76.4360291 | 0.4630674 | 0.0000000 | 76.4360291 | ||||||
cm-1 | 3959.5 | 4532.2 | -572.7 | ||||||||
eV | -2067.329 | 0.491 | -2066.839 | -2079.930 | 0.562 | -2079.368 | 12.601 | -0.071 | 12.530 | 0.000 | 2079.930 |