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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 | -15.2981995 | -15.7127860 | 0.4145865 | 0.0000000 | 15.7127860 | ||||||
cm-1 | 1471.4 | 2631.8 | -1160.4 | ||||||||
eV | -416.285 | 0.182 | -416.103 | -427.567 | 0.326 | -427.240 | 11.281 | -0.144 | 11.138 | 0.000 | 427.567 |