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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/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 -5143.3940295     -5143.7794119     0.3853824     0.0000000 5143.7794119
cm-1   203.7     177.5     26.2      
eV -139958.869 0.025 -139958.844 -139969.356 0.022 -139969.334 10.487 0.003 10.490 0.000 139969.356
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).