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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5119.8015800     -5120.1759604     0.3743804     0.0000000 5120.1759604
cm-1   137.7     129.4     8.3      
eV -139316.886 0.017 -139316.869 -139327.073 0.016 -139327.057 10.187 0.001 10.188 0.000 139327.073
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).