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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 | -14.7136522 | -14.8713161 | 0.1576638 | 0.0000000 | 14.8713161 | ||||||
cm-1 | 112.5 | 152.1 | -39.7 | ||||||||
eV | -400.379 | 0.014 | -400.365 | -404.669 | 0.019 | -404.650 | 4.290 | -0.005 | 4.285 | 0.000 | 404.669 |