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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 | -138.7054349 | -139.0332927 | 0.3278578 | 0.0000000 | 139.0332927 | ||||||
cm-1 | 5712.1 | 5235.9 | 476.2 | ||||||||
eV | -3774.367 | 0.708 | -3773.659 | -3783.288 | 0.649 | -3782.639 | 8.921 | 0.059 | 8.980 | 0.000 | 3783.288 |