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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

HSEh1PBE/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 -609.7385498     -610.1429611     0.4044113     0.0000000 610.1429611
cm-1   1401.9     1178.3     223.5      
eV -16591.830 0.174 -16591.656 -16602.834 0.146 -16602.688 11.005 0.028 11.032 0.000 16602.834
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).