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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6742259     -5145.0587558     0.3845299     0.0000000 5145.0587558
cm-1   183.3     158.9     24.4      
eV -139993.705 0.023 -139993.682 -140004.169 0.020 -140004.149 10.464 0.003 10.467 0.000 140004.169
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).