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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.3896386     -5139.7646595     0.3750209     -5139.3848900 0.3797695
cm-1   191.8     162.6     29.2      
eV -139849.904 0.024 -139849.880 -139860.109 0.020 -139860.089 10.205 0.004 10.208 -139849.775 10.334
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).