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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.1930931     -5147.5776747     0.3845816     0.0000000 5147.5776747
cm-1   182.8     163.1     19.6      
eV -140062.247 0.023 -140062.224 -140072.712 0.020 -140072.692 10.465 0.002 10.467 0.000 140072.712
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).