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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.1279300     -5148.5142362     0.3863063     0.0000000 5148.5142362
cm-1   188.2     163.3     24.9      
eV -140087.685 0.023 -140087.662 -140098.197 0.020 -140098.177 10.512 0.003 10.515 0.000 140098.197
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).