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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 | -111.2665215 | -111.5376593 | 0.2711378 | 0.0000000 | 111.5376593 | ||||||
cm-1 | 11196.6 | 11470.3 | -273.6 | ||||||||
eV | -3027.716 | 1.388 | -3026.328 | -3035.094 | 1.422 | -3033.672 | 7.378 | -0.034 | 7.344 | 0.000 | 3035.094 |