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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 OClO (Chlorine dioxide)

2009091E

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -609.9523174     -610.3579137     0.4055962     0.0000000 610.3579137
cm-1   1422.2     1200.1     222.1      
eV -16597.647 0.176 -16597.470 -16608.683 0.149 -16608.535 11.037 0.028 11.064 0.000 16608.683
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).