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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 | -138.7676241 | -139.0967563 | 0.3291322 | 0.0000000 | 139.0967563 | ||||||
cm-1 | 5944.3 | 5425.6 | 518.7 | ||||||||
eV | -3776.059 | 0.737 | -3775.322 | -3785.015 | 0.673 | -3784.343 | 8.956 | 0.064 | 9.020 | 0.000 | 3785.015 |