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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.1269429     -5148.5134370     0.3864940     0.0000000 5148.5134370
cm-1   189.1     163.6     25.6      
eV -140087.658 0.023 -140087.635 -140098.175 0.020 -140098.155 10.517 0.003 10.520 0.000 140098.175
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).