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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

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2551.5373676     -2551.9394286     0.4020610     0.0000000 2551.9394286
cm-1   849.4     1039.9     -190.5      
eV -69430.863 0.105 -69430.757 -69441.803 0.129 -69441.674 10.941 -0.024 10.917 0.000 69441.803
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).