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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2190329     -5147.6075733     0.3885404     0.0000000 5147.6075733
cm-1   178.5     156.1     22.4      
eV -140062.953 0.022 -140062.931 -140073.526 0.019 -140073.506 10.573 0.003 10.576 0.000 140073.526
A scaling factor of 0.9619 was used for the vibrational zero-point energy (VZPE).