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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 -2537.1351610     -2537.5247800     0.3896190     0.0000000 2537.5247800
cm-1   1072.5     1130.8     -58.2      
eV -69038.959 0.133 -69038.826 -69049.561 0.140 -69049.421 10.602 -0.007 10.595 0.000 69049.561
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).