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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2014729     -5147.5871617     0.3856888     0.0000000 5147.5871617
cm-1   176.6     159.3     17.4      
eV -140062.475 0.022 -140062.453 -140072.970 0.020 -140072.950 10.495 0.002 10.497 0.000 140072.970
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).