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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 | -895.9865133 | -896.4214246 | 0.4349112 | 0.0000000 | 896.4214246 | ||||||
cm-1 | 2714.0 | 2242.7 | 471.3 | ||||||||
eV | -24381.033 | 0.336 | -24380.696 | -24392.867 | 0.278 | -24392.589 | 11.835 | 0.058 | 11.893 | 0.000 | 24392.867 |