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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/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 -5140.2161457     -5140.6007571     0.3846114     0.0000000 5140.6007571
cm-1   190.6     167.5     23.0      
eV -139872.395 0.024 -139872.371 -139882.860 0.021 -139882.840 10.466 0.003 10.469 0.000 139882.860
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).