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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.3243502     -5143.7114462     0.3870960     0.0000000 5143.7114462
cm-1   185.6     163.6     22.0      
eV -139956.973 0.023 -139956.950 -139967.507 0.020 -139967.486 10.533 0.003 10.536 0.000 139967.507
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).