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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.9998731     -5144.3874481     0.3875751     0.0000000 5144.3874481
cm-1   190.1     163.9     26.2      
eV -139975.355 0.024 -139975.332 -139985.902 0.020 -139985.881 10.546 0.003 10.550 0.000 139985.902
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).