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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 | -378.9576801 | -379.3454131 | 0.3877330 | -378.9423120 | 0.4031011 | ||||||
cm-1 | 2788.8 | 2845.9 | -57.2 | ||||||||
eV | -10311.963 | 0.346 | -10311.617 | -10322.514 | 0.353 | -10322.161 | 10.551 | -0.007 | 10.544 | -10311.545 | 10.969 |