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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.6574287     -5151.0350706     0.3776419     0.0000000 5151.0350706
cm-1   170.1     150.8     19.2      
eV -140156.516 0.021 -140156.495 -140166.793 0.019 -140166.774 10.276 0.002 10.279 0.000 140166.793
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).