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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

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -609.1012156     -609.5084785     0.4072630     0.0000000 609.5084785
cm-1   1170.3     1009.6     160.7      
eV -16574.487 0.145 -16574.342 -16585.569 0.125 -16585.444 11.082 0.020 11.102 0.000 16585.569
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).