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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 | -75.7951907 | -76.1579748 | 0.3627841 | 0.0000000 | 76.1579748 | ||||||
cm-1 | 3087.2 | 3030.0 | 57.2 | ||||||||
eV | -2062.492 | 0.383 | -2062.109 | -2072.364 | 0.376 | -2071.988 | 9.872 | 0.007 | 9.879 | 0.000 | 2072.364 |