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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.2124712     -5142.5882281     0.3757569     0.0000000 5142.5882281
cm-1   179.3     160.9     18.5      
eV -139926.717 0.022 -139926.695 -139936.942 0.020 -139936.922 10.225 0.002 10.227 0.000 139936.942
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).