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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 | -398.3906841 | -398.7689710 | 0.3782870 | 0.0000000 | 398.7689710 | ||||||
cm-1 | 1229.8 | 1306.4 | -76.6 | ||||||||
eV | -10840.762 | 0.152 | -10840.609 | -10851.056 | 0.162 | -10850.894 | 10.294 | -0.009 | 10.284 | 0.000 | 10851.056 |