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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.0501679     -5142.4326772     0.3825093     0.0000000 5142.4326772
cm-1   183.6     166.8     16.8      
eV -139922.301 0.023 -139922.278 -139932.710 0.021 -139932.689 10.409 0.002 10.411 0.000 139932.710
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).