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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6339092     -5140.0138460     0.3799368     0.0000000 5140.0138460
cm-1   170.1     154.9     15.2      
eV -139856.551 0.021 -139856.530 -139866.890 0.019 -139866.871 10.339 0.002 10.340 0.000 139866.890
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).