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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

HSEh1PBE/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 -150.3688161     -150.7729312     0.4041150     0.0000000 150.7729312
cm-1   2799.7     3042.3     -242.5      
eV -4091.744 0.347 -4091.396 -4102.740 0.377 -4102.363 10.997 -0.030 10.966 0.000 4102.740
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).