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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5137.3999698     -5137.7997860     0.3998162     0.0000000 5137.7997860
cm-1   187.3     168.5     18.8      
eV -139795.763 0.023 -139795.739 -139806.642 0.021 -139806.621 10.880 0.002 10.882 0.000 139806.642
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).