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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 | -15.4981321 | -15.9240470 | 0.4259149 | -15.4873518 | 0.4366952 | ||||||
cm-1 | 1731.5 | 2779.4 | -1047.9 | ||||||||
eV | -421.726 | 0.215 | -421.511 | -433.315 | 0.345 | -432.971 | 11.590 | -0.130 | 11.460 | -421.432 | 11.883 |