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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 | -15.4206413 | -15.8486824 | 0.4280411 | 0.0000000 | 15.8486824 | ||||||
cm-1 | 1766.9 | 2716.5 | -949.6 | ||||||||
eV | -419.617 | 0.219 | -419.398 | -431.265 | 0.337 | -430.928 | 11.648 | -0.118 | 11.530 | 0.000 | 431.265 |