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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=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 -5145.5588164     -5145.9467456     0.3879292     0.0000000 5145.9467456
cm-1   180.7     164.2     16.5      
eV -140017.776 0.022 -140017.754 -140028.332 0.020 -140028.312 10.556 0.002 10.558 0.000 140028.332
A scaling factor of 0.9427 was used for the vibrational zero-point energy (VZPE).