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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 | -76.7930665 | -77.2109968 | 0.4179303 | 0.0000000 | 77.2109968 | ||||||
cm-1 | 5427.3 | 5585.6 | -158.3 | ||||||||
eV | -2089.646 | 0.673 | -2088.973 | -2101.018 | 0.693 | -2100.326 | 11.372 | -0.020 | 11.353 | 0.000 | 2101.018 |