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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 | -183.9960470 | -184.4657707 | 0.4697238 | 0.0000000 | 184.4657707 | ||||||
cm-1 | 1964.6 | 2413.3 | -448.8 | ||||||||
eV | -5006.787 | 0.244 | -5006.543 | -5019.569 | 0.299 | -5019.270 | 12.782 | -0.056 | 12.726 | 0.000 | 5019.569 |