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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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.1923001     -150.5923494     0.4000493     0.0000000 150.5923494
cm-1   2789.9     3020.2     -230.4      
eV -4086.940 0.346 -4086.594 -4097.826 0.374 -4097.452 10.886 -0.029 10.857 0.000 4097.826
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).