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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3/6-311+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 -5144.7054929     -5145.0934548     0.3879619     0.0000000 5145.0934548
cm-1   187.3     166.0     21.3      
eV -139994.556 0.023 -139994.533 -140005.113 0.021 -140005.092 10.557 0.003 10.560 0.000 140005.113
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).