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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 (Selenium dioxide)

2009091E

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2547.5876300     -2548.0185041     0.4308741     0.0000000 2548.0185041
cm-1   1513.3     1119.4     393.9      
eV -69323.385 0.188 -69323.197 -69335.110 0.139 -69334.971 11.725 0.049 11.774 0.000 69335.110
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).