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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.5501838     -5145.9369902     0.3868064     0.0000000 5145.9369902
cm-1   184.2     165.4     18.9      
eV -140017.541 0.023 -140017.518 -140028.067 0.021 -140028.046 10.526 0.002 10.528 0.000 140028.067
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).