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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/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 -5145.1403664     -5145.5335721     0.3932057     0.0000000 5145.5335721
cm-1   186.4     162.3     24.1      
eV -140006.390 0.023 -140006.366 -140017.089 0.020 -140017.069 10.700 0.003 10.703 0.000 140017.089
A scaling factor of 0.9534 was used for the vibrational zero-point energy (VZPE).