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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 | -94.1005704 | -94.4638553 | 0.3632849 | 0.0000000 | 94.4638553 | ||||||
cm-1 | 7746.3 | 8490.1 | -743.8 | ||||||||
eV | -2560.607 | 0.960 | -2559.646 | -2570.492 | 1.053 | -2569.440 | 9.885 | -0.092 | 9.793 | 0.000 | 2570.492 |