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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.3762950     -5147.7612659     0.3849709     0.0000000 5147.7612659
cm-1   183.4     160.6     22.8      
eV -140067.232 0.023 -140067.209 -140077.708 0.020 -140077.688 10.476 0.003 10.478 0.000 140077.708
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).