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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 | -138.5124436 | -138.8366167 | 0.3241732 | 0.0000000 | 138.8366167 | ||||||
cm-1 | 5717.6 | 5252.5 | 465.1 | ||||||||
eV | -3769.115 | 0.709 | -3768.406 | -3777.936 | 0.651 | -3777.285 | 8.821 | 0.058 | 8.879 | 0.000 | 3777.936 |