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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6464866     -5145.0304221     0.3839355     0.0000000 5145.0304221
cm-1   169.4     146.7     22.7      
eV -139992.950 0.021 -139992.929 -140003.398 0.018 -140003.380 10.447 0.003 10.450 0.000 140003.398
A scaling factor of 0.9473 was used for the vibrational zero-point energy (VZPE).