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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5122.7896130     -5123.1630259     0.3734129     0.0000000 5123.1630259
cm-1   191.3     173.7     17.6      
eV -139398.195 0.024 -139398.171 -139408.356 0.022 -139408.334 10.161 0.002 10.163 0.000 139408.356
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).