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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 | -138.2255895 | -138.5569251 | 0.3313356 | 0.0000000 | 138.5569251 | ||||||
cm-1 | 5591.7 | 5142.6 | 449.1 | ||||||||
eV | -3761.310 | 0.693 | -3760.616 | -3770.326 | 0.638 | -3769.688 | 9.016 | 0.056 | 9.072 | 0.000 | 3770.326 |