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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

PBEPBE/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 -150.3558610     -150.7692743     0.4134134     0.0000000 150.7692743
cm-1   2717.7     2930.8     -213.1      
eV -4091.391 0.337 -4091.054 -4102.641 0.363 -4102.277 11.250 -0.026 11.223 0.000 4102.641
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).