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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 | -411.8211285 | -412.1049495 | 0.2838210 | -411.8159039 | 0.2890456 | ||||||
cm-1 | 399.5 | 480.4 | -80.9 | ||||||||
eV | -11206.223 | 0.050 | -11206.173 | -11213.946 | 0.060 | -11213.886 | 7.723 | -0.010 | 7.713 | -11206.081 | 7.865 |