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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

LSDA/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 -5137.7377890     -5138.1358149     0.3980259     0.0000000 5138.1358149
cm-1   190.6     169.3     21.3      
eV -139804.955 0.024 -139804.932 -139815.786 0.021 -139815.765 10.831 0.003 10.833 0.000 139815.786
A scaling factor of 0.984 was used for the vibrational zero-point energy (VZPE).