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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 | -404.7785165 | -405.0208186 | 0.2423021 | 0.0000000 | 405.0208186 | ||||||
cm-1 | 155.2 | 264.2 | -109.0 | ||||||||
eV | -11014.584 | 0.019 | -11014.564 | -11021.177 | 0.033 | -11021.144 | 6.593 | -0.014 | 6.580 | 0.000 | 11021.177 |