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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/6-311+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 -5144.7208414     -5145.1072406     0.3863992     0.0000000 5145.1072406
cm-1   171.0     153.8     17.2      
eV -139994.974 0.021 -139994.952 -140005.488 0.019 -140005.469 10.514 0.002 10.517 0.000 140005.488
A scaling factor of 0.9438 was used for the vibrational zero-point energy (VZPE).