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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

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

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3183024     -5145.7097438     0.3914414     0.0000000 5145.7097438
cm-1   181.2     160.0     21.2      
eV -140011.231 0.022 -140011.209 -140021.883 0.020 -140021.863 10.652 0.003 10.654 0.000 140021.883
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).