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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 NH3NH3 (Bromine diatomic)

2009091E

M06-2X/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 -5143.4755761     -5143.8688684     0.3932923     0.0000000 5143.8688684
cm-1   194.1     168.6     25.5      
eV -139961.088 0.024 -139961.064 -139971.790 0.021 -139971.769 10.702 0.003 10.705 0.000 139971.790
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).