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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1327668     -5145.5251792     0.3924124     0.0000000 5145.5251792
cm-1   186.5     162.4     24.1      
eV -140006.183 0.023 -140006.160 -140016.861 0.020 -140016.841 10.678 0.003 10.681 0.000 140016.861
A scaling factor of 0.9505 was used for the vibrational zero-point energy (VZPE).