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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 | -2860.5078890 | -2860.7685440 | 0.2606550 | 0.0000000 | 2860.7685440 | ||||||
cm-1 | 270.0 | 215.9 | 54.2 | ||||||||
eV | -77838.378 | 0.033 | -77838.345 | -77845.471 | 0.027 | -77845.444 | 7.093 | 0.007 | 7.099 | 0.000 | 77845.471 |