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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.0382108     -5143.4269093     0.3886985     0.0000000 5143.4269093
cm-1   177.5     156.0     21.5      
eV -139949.187 0.022 -139949.165 -139959.764 0.019 -139959.745 10.577 0.003 10.580 0.000 139959.764
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).