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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6457555     -5145.0293080     0.3835525     0.0000000 5145.0293080
cm-1   165.6     148.3     17.2      
eV -139992.930 0.021 -139992.910 -140003.367 0.018 -140003.349 10.437 0.002 10.439 0.000 140003.367
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).