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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5120.1631107     -5120.5301997     0.3670890     0.0000000 5120.5301997
cm-1   197.2     167.2     29.9      
eV -139326.724 0.024 -139326.699 -139336.713 0.021 -139336.692 9.989 0.004 9.993 0.000 139336.713
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).