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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 | -15.4366805 | -15.8656033 | 0.4289228 | 0.0000000 | 15.8656033 | ||||||
cm-1 | 1884.0 | 2695.7 | -811.6 | ||||||||
eV | -420.053 | 0.234 | -419.820 | -431.725 | 0.334 | -431.391 | 11.672 | -0.101 | 11.571 | 0.000 | 431.725 |