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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6898922     -5145.0778797     0.3879875     0.0000000 5145.0778797
cm-1   171.6     152.8     18.8      
eV -139994.131 0.021 -139994.110 -140004.689 0.019 -140004.670 10.558 0.002 10.560 0.000 140004.689
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).