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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)

2009091E

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2537.4216111     -2537.8244409     0.4028298     0.0000000 2537.8244409
cm-1   1175.8     1174.1     1.7      
eV -69046.753 0.146 -69046.608 -69057.715 0.146 -69057.569 10.962 0.000 10.962 0.000 69057.715
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).