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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6269197     -5140.0093500     0.3824303     0.0000000 5140.0093500
cm-1   175.3     154.3     20.9      
eV -139856.361 0.022 -139856.339 -139866.767 0.019 -139866.748 10.406 0.003 10.409 0.000 139866.767
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).