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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(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.3294074     -150.7386540     0.4092466     0.0000000 150.7386540
cm-1   2745.4     2989.1     -243.7      
eV -4090.671 0.340 -4090.331 -4101.807 0.371 -4101.437 11.136 -0.030 11.106 0.000 4101.807
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).