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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 H2O2+ (Hydrogen peroxide cation)

2009091E

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.2112410     -151.5918547     0.3806137     0.0000000 151.5918547
cm-1   5748.9     5613.2     135.7      
eV -4114.667 0.713 -4113.954 -4125.024 0.696 -4124.328 10.357 0.017 10.374 0.000 4125.024
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).