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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 | -128.3760751 | -128.6991081 | 0.3230330 | 0.0000000 | 128.6991081 | ||||||
cm-1 | 2888.8 | 3236.9 | -348.1 | ||||||||
eV | -3493.291 | 0.358 | -3492.932 | -3502.081 | 0.401 | -3501.680 | 8.790 | -0.043 | 8.747 | 0.000 | 3502.081 |