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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6342427     -5140.0145987     0.3803560     -5139.6320977 0.3825010
cm-1   172.8     154.0     18.8      
eV -139856.560 0.021 -139856.539 -139866.910 0.019 -139866.891 10.350 0.002 10.352 -139856.502 10.408
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).