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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     -5148.2909721     0.3764408     0.0000000 5148.2909721
cm-1   162.3     145.1     17.2      
eV -140081.878 0.020 -140081.858 -140092.122 0.018 -140092.104 10.243 0.002 10.246 0.000 140092.122
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).