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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.3478310     -5144.7255409     0.3777099     0.0000000 5144.7255409
cm-1   189.6     159.9     29.7      
eV -139984.824 0.024 -139984.800 -139995.102 0.020 -139995.082 10.278 0.004 10.282 0.000 139995.102
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).