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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.9798339     -5143.3665452     0.3867113     0.0000000 5143.3665452
cm-1   183.2     161.9     21.3      
eV -139947.598 0.023 -139947.576 -139958.121 0.020 -139958.101 10.523 0.003 10.526 0.000 139958.121
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).