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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

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

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1194610     -5145.5072698     0.3878088     0.0000000 5145.5072698
cm-1   178.2     158.0     20.2      
eV -140005.821 0.022 -140005.799 -140016.373 0.020 -140016.354 10.553 0.003 10.555 0.000 140016.373
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).