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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 | -596.5042668 | -596.6884851 | 0.1842183 | 0.0000000 | 596.6884851 | ||||||
cm-1 | 84.4 | 423.7 | -339.3 | ||||||||
eV | -16231.707 | 0.010 | -16231.696 | -16236.719 | 0.053 | -16236.667 | 5.013 | -0.042 | 4.971 | 0.000 | 16236.719 |