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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.3765070     -5147.7614445     0.3849374     0.0000000 5147.7614445
cm-1   190.6     167.0     23.7      
eV -140067.238 0.024 -140067.214 -140077.713 0.021 -140077.692 10.475 0.003 10.478 0.000 140077.713
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).