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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.5636221     -5148.9505355     0.3869133     0.0000000 5148.9505355
cm-1   178.7     155.0     23.7      
eV -140099.541 0.022 -140099.519 -140110.069 0.019 -140110.050 10.528 0.003 10.531 0.000 140110.069
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).