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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8942019     -5148.2840203     0.3898184     0.0000000 5148.2840203
cm-1   170.8     149.9     20.9      
eV -140081.325 0.021 -140081.304 -140091.933 0.019 -140091.914 10.607 0.003 10.610 0.000 140091.933
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).