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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6077120     -5139.9890420     0.3813300     0.0000000 5139.9890420
cm-1   178.5     156.9     21.6      
eV -139855.838 0.022 -139855.816 -139866.215 0.019 -139866.195 10.377 0.003 10.379 0.000 139866.215
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).