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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

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.1432205     -151.5136407     0.3704202     0.0000000 151.5136407
cm-1   5804.9     5689.2     115.8      
eV -4112.816 0.720 -4112.096 -4122.896 0.705 -4122.190 10.080 0.014 10.094 0.000 4122.896
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).