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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 | -496.8527034 | -497.2096971 | 0.3569936 | 0.0000000 | 497.2096971 | ||||||
cm-1 | 472.4 | 392.4 | 80.0 | ||||||||
eV | -13520.050 | 0.059 | -13519.991 | -13529.764 | 0.049 | -13529.715 | 9.714 | 0.010 | 9.724 | 0.000 | 13529.764 |