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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

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.0672134     -151.4364693     0.3692559     0.0000000 151.4364693
cm-1   5702.3     5562.3     140.0      
eV -4110.748 0.707 -4110.041 -4120.796 0.690 -4120.106 10.048 0.017 10.065 0.000 4120.796
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).