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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6864508     -5140.0666232     0.3801724     0.0000000 5140.0666232
cm-1   175.9     157.0     18.9      
eV -139857.981 0.022 -139857.959 -139868.326 0.019 -139868.306 10.345 0.002 10.347 0.000 139868.326
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).