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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6208750     -5145.0006473     0.3797723     0.0000000 5145.0006473
cm-1   167.4     147.9     19.5      
eV -139992.253 0.021 -139992.233 -140002.588 0.018 -140002.569 10.334 0.002 10.337 0.000 140002.588
A scaling factor of 0.9647 was used for the vibrational zero-point energy (VZPE).