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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/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 -5145.0277379     -5145.4164018     0.3886639     0.0000000 5145.4164018
cm-1   175.1     155.4     19.7      
eV -140003.325 0.022 -140003.303 -140013.901 0.019 -140013.882 10.576 0.002 10.579 0.000 140013.901
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).