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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 | -14.7126035 | -14.8709099 | 0.1583065 | 0.0000000 | 14.8709099 | ||||||
cm-1 | 133.5 | 154.6 | -21.0 | ||||||||
eV | -400.350 | 0.017 | -400.334 | -404.658 | 0.019 | -404.639 | 4.308 | -0.003 | 4.305 | 0.000 | 404.658 |