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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 ClOO (chloroperoxy radical)

2009091E

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -608.5936919     -609.0217375     0.4280456     0.0000000 609.0217375
cm-1   1407.0     1097.6     309.4      
eV -16560.677 0.174 -16560.502 -16572.324 0.136 -16572.188 11.648 0.038 11.686 0.000 16572.324
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).