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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     -5148.2491732     0.3901392     0.0000000 5148.2491732
cm-1   177.4     154.9     22.5      
eV -140080.368 0.022 -140080.346 -140090.984 0.019 -140090.965 10.616 0.003 10.619 0.000 140090.984
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).