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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/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 -5140.0678641     -5140.4523317     0.3844676     0.0000000 5140.4523317
cm-1   182.6     157.0     25.7      
eV -139868.360 0.023 -139868.337 -139878.822 0.019 -139878.802 10.462 0.003 10.465 0.000 139878.822
A scaling factor of 0.9455 was used for the vibrational zero-point energy (VZPE).