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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 | -896.5954060 | -896.9527680 | 0.3573620 | 0.0000000 | 896.9527680 | ||||||
cm-1 | 3780.8 | 3212.7 | 568.1 | ||||||||
eV | -24397.602 | 0.469 | -24397.133 | -24407.326 | 0.398 | -24406.928 | 9.724 | 0.070 | 9.795 | 0.000 | 24407.326 |