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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)=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 -5145.1253472     -5145.5131355     0.3877883     0.0000000 5145.5131355
cm-1   185.8     165.1     20.7      
eV -140005.981 0.023 -140005.958 -140016.533 0.020 -140016.513 10.552 0.003 10.555 0.000 140016.533
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).