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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.0938842     -5147.4729610     0.3790768     0.0000000 5147.4729610
cm-1   171.8     152.5     19.3      
eV -140059.547 0.021 -140059.526 -140069.863 0.019 -140069.844 10.315 0.002 10.318 0.000 140069.863
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).