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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 | -138.7462607 | -139.0742587 | 0.3279980 | 0.0000000 | 139.0742587 | ||||||
cm-1 | 5704.8 | 5204.8 | 500.0 | ||||||||
eV | -3775.478 | 0.707 | -3774.770 | -3784.403 | 0.645 | -3783.758 | 8.925 | 0.062 | 8.987 | 0.000 | 3784.403 |