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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5140.0654385     -5140.4510420     0.3856035     0.0000000 5140.4510420
cm-1   184.4     158.4     25.9      
eV -139868.294 0.023 -139868.271 -139878.787 0.020 -139878.767 10.493 0.003 10.496 0.000 139878.787
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).