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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6114718     -5144.9935315     0.3820597     0.0000000 5144.9935315
cm-1   173.5     151.4     22.1      
eV -139991.998 0.022 -139991.976 -140002.394 0.019 -140002.375 10.396 0.003 10.399 0.000 140002.394
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).