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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9145313     -5148.2910670     0.3765357     0.0000000 5148.2910670
cm-1   162.1     143.4     18.7      
eV -140081.878 0.020 -140081.858 -140092.124 0.018 -140092.107 10.246 0.002 10.248 0.000 140092.124
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).