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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for SeO2+ (Selenium dioxide cation)

2009091E

MP4=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2549.9853470     -2550.4104428     0.4250958     0.0000000 2550.4104428
cm-1   1416.7     1006.1     410.6      
eV -69388.630 0.176 -69388.454 -69400.198 0.125 -69400.073 11.567 0.051 11.618 0.000 69400.198
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).