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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9589308     -5148.3454725     0.3865416     0.0000000 5148.3454725
cm-1   198.1     171.3     26.8      
eV -140083.087 0.025 -140083.062 -140093.605 0.021 -140093.584 10.518 0.003 10.522 0.000 140093.605
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).