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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 | -112.0300868 | -112.5424903 | 0.5124035 | 0.0000000 | 112.5424903 | ||||||
cm-1 | 1045.4 | 1013.1 | 32.4 | ||||||||
eV | -3048.494 | 0.130 | -3048.364 | -3062.437 | 0.126 | -3062.311 | 13.943 | 0.004 | 13.947 | 0.000 | 3062.437 |