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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 | -184.0128053 | -184.4823356 | 0.4695303 | 0.0000000 | 184.4823356 | ||||||
cm-1 | 1965.3 | 2413.8 | -448.5 | ||||||||
eV | -5007.243 | 0.244 | -5006.999 | -5020.020 | 0.299 | -5019.720 | 12.777 | -0.056 | 12.721 | 0.000 | 5020.020 |