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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.6647950     -5151.0420788     0.3772838     0.0000000 5151.0420788
cm-1   170.9     151.3     19.5      
eV -140156.717 0.021 -140156.696 -140166.983 0.019 -140166.965 10.266 0.002 10.269 0.000 140166.983
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).