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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/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 -5140.0824444     -5140.4656545     0.3832101     0.0000000 5140.4656545
cm-1   185.5     161.6     23.9      
eV -139868.756 0.023 -139868.733 -139879.184 0.020 -139879.164 10.428 0.003 10.431 0.000 139879.184
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).