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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 | -341.6546804 | -342.0046022 | 0.3499219 | 0.0000000 | 342.0046022 | ||||||
cm-1 | 2886.2 | 2855.5 | 30.7 | ||||||||
eV | -9296.897 | 0.358 | -9296.539 | -9306.419 | 0.354 | -9306.064 | 9.522 | 0.004 | 9.526 | 0.000 | 9306.419 |