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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9663878     -5148.3582408     0.3918530     0.0000000 5148.3582408
cm-1   183.9     158.8     25.1      
eV -140083.289 0.023 -140083.267 -140093.952 0.020 -140093.933 10.663 0.003 10.666 0.000 140093.952
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).