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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 | -957.6891454 | -957.9776272 | 0.2884818 | 0.0000000 | 957.9776272 | ||||||
cm-1 | 3763.1 | 3411.5 | 351.6 | ||||||||
eV | -26060.047 | 0.467 | -26059.580 | -26067.897 | 0.423 | -26067.474 | 7.850 | 0.044 | 7.894 | 0.000 | 26067.897 |