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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

MP4=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2547.3649279     -2547.7736404     0.4087125     0.0000000 2547.7736404
cm-1   1540.0     980.0     560.1      
eV -69317.325 0.191 -69317.134 -69328.447 0.121 -69328.325 11.122 0.069 11.191 0.000 69328.447
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).