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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.1376291     -5143.5342133     0.3965843     0.0000000 5143.5342133
cm-1   190.9     169.0     21.9      
eV -139951.892 0.024 -139951.869 -139962.684 0.021 -139962.663 10.792 0.003 10.794 0.000 139962.684
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).