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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/6-311+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 -5148.2256163     -5148.6126960     0.3870798     0.0000000 5148.6126960
cm-1   193.2     168.8     24.4      
eV -140090.343 0.024 -140090.319 -140100.876 0.021 -140100.855 10.533 0.003 10.536 0.000 140100.876
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).