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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 | -109.9908020 | -110.2085792 | 0.2177773 | 0.0000000 | 110.2085792 | ||||||
cm-1 | 11975.9 | 12421.7 | -445.8 | ||||||||
eV | -2993.002 | 1.485 | -2991.517 | -2998.928 | 1.540 | -2997.388 | 5.926 | -0.055 | 5.871 | 0.000 | 2998.928 |