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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2823132     -5147.6672309     0.3849177     0.0000000 5147.6672309
cm-1   190.8     166.6     24.2      
eV -140064.675 0.024 -140064.651 -140075.149 0.021 -140075.128 10.474 0.003 10.477 0.000 140075.149
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).