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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 | -26.3341432 | -26.7348242 | 0.4006810 | 0.0000000 | 26.7348242 | ||||||
cm-1 | 152.5 | 137.3 | 15.2 | ||||||||
eV | -716.588 | 0.019 | -716.570 | -727.492 | 0.017 | -727.475 | 10.903 | 0.002 | 10.905 | 0.000 | 727.492 |