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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

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -608.6451639     -609.0782675     0.4331036     0.0000000 609.0782675
cm-1   2679.7     864.4     1815.3      
eV -16562.077 0.332 -16561.745 -16573.863 0.107 -16573.755 11.785 0.225 12.010 0.000 16573.863
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).