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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)

2009091E

M06-2X/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.1279367     -151.5152613     0.3873246     0.0000000 151.5152613
cm-1   6057.6     5966.4     91.3      
eV -4112.400 0.751 -4111.649 -4122.940 0.740 -4122.200 10.540 0.011 10.551 0.000 4122.940
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).