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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

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.6547215     -150.0689331     0.4142117     0.0000000 150.0689331
cm-1   2439.9     2764.9     -325.0      
eV -4072.312 0.303 -4072.010 -4083.583 0.343 -4083.241 11.271 -0.040 11.231 0.000 4083.583
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).