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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

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.1234039     -151.5083509     0.3849471     0.0000000 151.5083509
cm-1   5807.7     5691.1     116.6      
eV -4112.277 0.720 -4111.557 -4122.752 0.706 -4122.046 10.475 0.014 10.489 0.000 4122.752
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).