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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.6651797     -5151.0425960     0.3774163     0.0000000 5151.0425960
cm-1   170.7     151.2     19.5      
eV -140156.727 0.021 -140156.706 -140166.997 0.019 -140166.979 10.270 0.002 10.272 0.000 140166.997
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).