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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 | -89.4942621 | -89.7664696 | 0.2722075 | 0.0000000 | 89.7664696 | ||||||
cm-1 | 826.0 | 984.4 | -158.4 | ||||||||
eV | -2435.263 | 0.102 | -2435.160 | -2442.670 | 0.122 | -2442.548 | 7.407 | -0.020 | 7.388 | 0.000 | 2442.670 |