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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 | -835.1520645 | -835.5277629 | 0.3756984 | 0.0000000 | 835.5277629 | ||||||
cm-1 | 170.4 | 150.6 | 19.8 | ||||||||
eV | -22725.643 | 0.021 | -22725.622 | -22735.867 | 0.019 | -22735.848 | 10.223 | 0.002 | 10.226 | 0.000 | 22735.867 |