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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 | -138.7016097 | -139.0388653 | 0.3372557 | 0.0000000 | 139.0388653 | ||||||
cm-1 | 5683.1 | 5166.0 | 517.1 | ||||||||
eV | -3774.263 | 0.705 | -3773.558 | -3783.440 | 0.641 | -3782.799 | 9.177 | 0.064 | 9.241 | 0.000 | 3783.440 |