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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 | -138.5992294 | -138.9354442 | 0.3362147 | 0.0000000 | 138.9354442 | ||||||
cm-1 | 5701.1 | 5211.0 | 490.2 | ||||||||
eV | -3771.477 | 0.707 | -3770.770 | -3780.626 | 0.646 | -3779.980 | 9.149 | 0.061 | 9.210 | 0.000 | 3780.626 |