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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 | -241.9932897 | -242.2517642 | 0.2584745 | 0.0000000 | 242.2517642 | ||||||
cm-1 | 2481.4 | 2143.0 | 338.4 | ||||||||
eV | -6584.972 | 0.308 | -6584.665 | -6592.006 | 0.266 | -6591.740 | 7.033 | 0.042 | 7.075 | 0.000 | 6592.006 |