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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6265179     -5140.0091555     0.3826376     0.0000000 5140.0091555
cm-1   176.1     154.8     21.3      
eV -139856.350 0.022 -139856.328 -139866.762 0.019 -139866.743 10.412 0.003 10.415 0.000 139866.762
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).