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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.5536548     -5148.9366186     0.3829638     0.0000000 5148.9366186
cm-1   193.8     168.9     24.9      
eV -140099.270 0.024 -140099.246 -140109.691 0.021 -140109.670 10.421 0.003 10.424 0.000 140109.691
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).