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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9639111     -5148.3526645     0.3887534     0.0000000 5148.3526645
cm-1   169.9     149.5     20.5      
eV -140083.222 0.021 -140083.201 -140093.801 0.019 -140093.782 10.579 0.003 10.581 0.000 140093.801
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).