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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.7484123     -5140.1181442     0.3697319     0.0000000 5140.1181442
cm-1   196.5     164.6     31.8      
eV -139859.667 0.024 -139859.643 -139869.728 0.020 -139869.707 10.061 0.004 10.065 0.000 139869.728
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).