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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/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 -5147.2509115     -5147.6368292     0.3859178     0.0000000 5147.6368292
cm-1   194.2     169.8     24.3      
eV -140063.820 0.024 -140063.796 -140074.322 0.021 -140074.301 10.501 0.003 10.504 0.000 140074.322
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).