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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 | -15.4473198 | -15.8628278 | 0.4155080 | 0.0000000 | 15.8628278 | ||||||
cm-1 | 1786.1 | 2773.7 | -987.6 | ||||||||
eV | -420.343 | 0.221 | -420.122 | -431.649 | 0.344 | -431.306 | 11.307 | -0.122 | 11.184 | 0.000 | 431.649 |