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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 cation)

2009091E

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.4572138     -150.8642793     0.4070655     0.0000000 150.8642793
cm-1   2760.3     3050.6     -290.3      
eV -4094.149 0.342 -4093.807 -4105.226 0.378 -4104.848 11.077 -0.036 11.041 0.000 4105.226
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).