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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/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 -5144.3833536     -5144.7608869     0.3775333     0.0000000 5144.7608869
cm-1   186.0     155.8     30.3      
eV -139985.790 0.023 -139985.767 -139996.063 0.019 -139996.044 10.273 0.004 10.277 0.000 139996.063
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).