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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/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 -833.2639736     -833.6356984     0.3717248     0.0000000 833.6356984
cm-1   167.0     147.5     19.4      
eV -22674.266 0.021 -22674.245 -22684.381 0.018 -22684.363 10.115 0.002 10.118 0.000 22684.381
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).