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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

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.9249929     -150.3354361     0.4104431     0.0000000 150.3354361
cm-1   2624.3     2869.8     -245.5      
eV -4079.667 0.325 -4079.341 -4090.835 0.356 -4090.479 11.169 -0.030 11.138 0.000 4090.835
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).