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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 | -896.3516170 | -896.7377513 | 0.3861343 | 0.0000000 | 896.7377513 | ||||||
cm-1 | 3449.5 | 2858.0 | 591.4 | ||||||||
eV | -24390.968 | 0.428 | -24390.540 | -24401.475 | 0.354 | -24401.121 | 10.507 | 0.073 | 10.581 | 0.000 | 24401.475 |