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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.4260493     -25.8299538     0.4039045     0.0000000 25.8299538
cm-1   150.0     134.5     15.5      
eV -691.878 0.019 -691.859 -702.869 0.017 -702.852 10.991 0.002 10.993 0.000 702.869
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).