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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0657501     -5145.4525068     0.3867567     0.0000000 5145.4525068
cm-1   180.5     164.7     15.8      
eV -140004.359 0.022 -140004.337 -140014.883 0.020 -140014.863 10.524 0.002 10.526 0.000 140014.883
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).