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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -835.1520645     -835.5277629     0.3756984     0.0000000 835.5277629
cm-1   170.4     150.6     19.8      
eV -22725.643 0.021 -22725.622 -22735.867 0.019 -22735.848 10.223 0.002 10.226 0.000 22735.867
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).