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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 | -276.7093475 | -277.2079847 | 0.4986372 | 0.0000000 | 277.2079847 | ||||||
cm-1 | 2483.7 | 2348.4 | 135.3 | ||||||||
eV | -7529.644 | 0.308 | -7529.336 | -7543.213 | 0.291 | -7542.922 | 13.569 | 0.017 | 13.585 | 0.000 | 7543.213 |