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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 | -138.5967365 | -138.9303621 | 0.3336257 | 0.0000000 | 138.9303621 | ||||||
cm-1 | 5687.2 | 5200.1 | 487.1 | ||||||||
eV | -3771.409 | 0.705 | -3770.704 | -3780.487 | 0.645 | -3779.843 | 9.078 | 0.060 | 9.139 | 0.000 | 3780.487 |