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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.6774883     -5148.0609710     0.3834827     0.0000000 5148.0609710
cm-1   185.8     163.9     22.0      
eV -140075.428 0.023 -140075.405 -140085.863 0.020 -140085.843 10.435 0.003 10.438 0.000 140085.863
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).