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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.6562727     -5151.0339681     0.3776954     0.0000000 5151.0339681
cm-1   168.4     148.9     19.4      
eV -140156.485 0.021 -140156.464 -140166.763 0.018 -140166.744 10.278 0.002 10.280 0.000 140166.763
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).