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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5140.2012611     -5140.5848551     0.3835940     0.0000000 5140.5848551
cm-1   180.6     162.9     17.7      
eV -139871.990 0.022 -139871.967 -139882.428 0.020 -139882.408 10.438 0.002 10.440 0.000 139882.428
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).