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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 | -92.8596061 | -93.3541924 | 0.4945863 | 0.0000000 | 93.3541924 | ||||||
cm-1 | 3041.5 | 3370.9 | -329.4 | ||||||||
eV | -2526.838 | 0.377 | -2526.461 | -2540.297 | 0.418 | -2539.879 | 13.458 | -0.041 | 13.418 | 0.000 | 2540.297 |