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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/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 -5142.5461754     -5142.9198492     0.3736739     0.0000000 5142.9198492
cm-1   181.5     160.2     21.4      
eV -139935.798 0.023 -139935.775 -139945.966 0.020 -139945.946 10.168 0.003 10.171 0.000 139945.966
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).