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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6978961     -5145.0843543     0.3864582     0.0000000 5145.0843543
cm-1   163.3     143.1     20.2      
eV -139994.349 0.020 -139994.329 -140004.865 0.018 -140004.848 10.516 0.002 10.519 0.000 140004.865
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).