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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.3180611     -5143.7020743     0.3840132     0.0000000 5143.7020743
cm-1   186.5     162.3     24.2      
eV -139956.802 0.023 -139956.779 -139967.252 0.020 -139967.231 10.450 0.003 10.453 0.000 139967.252
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).