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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 | -957.4996957 | -957.7904469 | 0.2907513 | 0.0000000 | 957.7904469 | ||||||
cm-1 | 3745.3 | 3400.1 | 345.2 | ||||||||
eV | -26054.892 | 0.464 | -26054.427 | -26062.804 | 0.422 | -26062.382 | 7.912 | 0.043 | 7.955 | 0.000 | 26062.804 |