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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6211024     -5145.0007260     0.3796236     0.0000000 5145.0007260
cm-1   166.7     147.5     19.2      
eV -139992.260 0.021 -139992.239 -140002.590 0.018 -140002.571 10.330 0.002 10.332 0.000 140002.590
A scaling factor of 0.9628 was used for the vibrational zero-point energy (VZPE).