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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/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 -5145.0273346     -5145.4161250     0.3887904     0.0000000 5145.4161250
cm-1   175.9     155.8     20.2      
eV -140003.314 0.022 -140003.292 -140013.893 0.019 -140013.874 10.580 0.003 10.582 0.000 140013.893
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).