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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.0034664     -5143.3928985     0.3894322     0.0000000 5143.3928985
cm-1   183.6     161.2     22.4      
eV -139948.242 0.023 -139948.219 -139958.839 0.020 -139958.819 10.597 0.003 10.600 0.000 139958.839
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).