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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 HO2 (Hydroperoxy radical)

2009091E

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.4179057     -150.8207341     0.4028284     0.0000000 150.8207341
cm-1   2704.7     2898.9     -194.2      
eV -4093.079 0.335 -4092.744 -4104.041 0.359 -4103.681 10.962 -0.024 10.937 0.000 4104.041
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).