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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

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.2020947     -149.5896691     0.3875744     0.0000000 149.5896691
cm-1   2501.6     2685.8     -184.2      
eV -4059.995 0.310 -4059.685 -4070.542 0.333 -4070.209 10.546 -0.023 10.524 0.000 4070.542
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).