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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/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 -5143.1019774     -5143.4822121     0.3802347     0.0000000 5143.4822121
cm-1   184.0     161.8     22.2      
eV -139950.922 0.023 -139950.899 -139961.269 0.020 -139961.249 10.347 0.003 10.349 0.000 139961.269
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).