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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 | -138.7785031 | -139.1073144 | 0.3288113 | 0.0000000 | 139.1073144 | ||||||
cm-1 | 5737.5 | 5240.2 | 497.3 | ||||||||
eV | -3776.355 | 0.711 | -3775.644 | -3785.303 | 0.650 | -3784.653 | 8.947 | 0.062 | 9.009 | 0.000 | 3785.303 |