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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 | -2644.8374359 | -2645.2074783 | 0.3700424 | 0.0000000 | 2645.2074783 | ||||||
cm-1 | 370.8 | 357.7 | 13.1 | ||||||||
eV | -71969.687 | 0.046 | -71969.641 | -71979.756 | 0.044 | -71979.712 | 10.069 | 0.002 | 10.071 | 0.000 | 71979.756 |