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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.6635799     -5144.0478174     0.3842375     0.0000000 5144.0478174
cm-1   188.8     164.1     24.7      
eV -139966.204 0.023 -139966.181 -139976.660 0.020 -139976.639 10.456 0.003 10.459 0.000 139976.660
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).