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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 | -138.7235554 | -139.0745548 | 0.3509993 | 0.0000000 | 139.0745548 | ||||||
cm-1 | 5597.5 | 5007.7 | 589.8 | ||||||||
eV | -3774.860 | 0.694 | -3774.166 | -3784.411 | 0.621 | -3783.790 | 9.551 | 0.073 | 9.624 | 0.000 | 3784.411 |