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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/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2549.5528204     -2549.9585279     0.4057075     0.0000000 2549.9585279
cm-1   949.1     1112.3     -163.2      
eV -69376.860 0.118 -69376.743 -69387.900 0.138 -69387.762 11.040 -0.020 11.020 0.000 69387.900
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).