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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.1341468     -5148.5201747     0.3860279     0.0000000 5148.5201747
cm-1   197.2     171.1     26.2      
eV -140087.854 0.024 -140087.830 -140098.359 0.021 -140098.338 10.504 0.003 10.508 0.000 140098.359
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).