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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 | -35.6702790 | -35.9953444 | 0.3250654 | 0.0000000 | 35.9953444 | ||||||
cm-1 | 3842.1 | 3427.4 | 414.7 | ||||||||
eV | -970.638 | 0.476 | -970.161 | -979.483 | 0.425 | -979.058 | 8.845 | 0.051 | 8.897 | 0.000 | 979.483 |