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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 -5139.0934355     -5139.4966136     0.4031782     0.0000000 5139.4966136
cm-1   152.9     139.9     13.0      
eV -139841.844 0.019 -139841.825 -139852.815 0.017 -139852.798 10.971 0.002 10.973 0.000 139852.815
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).