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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/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 -5144.7051559     -5145.0927841     0.3876282     0.0000000 5145.0927841
cm-1   181.9     158.1     23.7      
eV -139994.547 0.023 -139994.524 -140005.095 0.020 -140005.075 10.548 0.003 10.551 0.000 140005.095
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).