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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5137.0938783     -5137.5077500     0.4138717     0.0000000 5137.5077500
cm-1   150.3     145.6     4.7      
eV -139787.433 0.019 -139787.415 -139798.695 0.018 -139798.677 11.262 0.001 11.263 0.000 139798.695
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).