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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.9002772     -26.3127437     0.4124664     0.0000000 26.3127437
cm-1   157.4     142.3     15.0      
eV -704.782 0.020 -704.763 -716.006 0.018 -715.989 11.224 0.002 11.226 0.000 716.006
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).