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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0966412     -5145.4856274     0.3889862     0.0000000 5145.4856274
cm-1   189.4     168.8     20.6      
eV -140005.200 0.023 -140005.176 -140015.785 0.021 -140015.764 10.585 0.003 10.587 0.000 140015.785
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).