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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 | -341.6655480 | -342.0242682 | 0.3587202 | -341.6655349 | 0.3587333 | ||||||
cm-1 | 2899.7 | 2881.0 | 18.7 | ||||||||
eV | -9297.192 | 0.360 | -9296.833 | -9306.954 | 0.357 | -9306.596 | 9.761 | 0.002 | 9.764 | -9297.192 | 9.762 |