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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     -5143.5341798     0.3965508     0.0000000 5143.5341798
cm-1   190.2     167.2     23.0      
eV -139951.892 0.024 -139951.869 -139962.683 0.021 -139962.662 10.791 0.003 10.794 0.000 139962.683
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).