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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8590341     -5148.2492591     0.3902250     0.0000000 5148.2492591
cm-1   177.4     155.9     21.5      
eV -140080.368 0.022 -140080.346 -140090.987 0.019 -140090.967 10.619 0.003 10.621 0.000 140090.987
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).