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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 | -15.4191907 | -15.8480923 | 0.4289016 | 0.0000000 | 15.8480923 | ||||||
cm-1 | 1935.5 | 2773.7 | -838.2 | ||||||||
eV | -419.578 | 0.240 | -419.338 | -431.249 | 0.344 | -430.905 | 11.671 | -0.104 | 11.567 | 0.000 | 431.249 |