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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2229931     -5147.6121687     0.3891756     0.0000000 5147.6121687
cm-1   178.1     156.1     22.0      
eV -140063.061 0.022 -140063.039 -140073.651 0.019 -140073.631 10.590 0.003 10.593 0.000 140073.651
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).