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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/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 -5143.3529096     -5143.7351370     0.3822273     0.0000000 5143.7351370
cm-1   180.4     156.9     23.5      
eV -139957.750 0.022 -139957.728 -139968.151 0.019 -139968.132 10.401 0.003 10.404 0.000 139968.151
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).