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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/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 -5143.3801767     -5143.7485746     0.3683979     0.0000000 5143.7485746
cm-1   171.9     152.0     19.9      
eV -139958.492 0.021 -139958.471 -139968.517 0.019 -139968.498 10.025 0.002 10.027 0.000 139968.517
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).