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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6699508     -5145.0510937     0.3811429     0.0000000 5145.0510937
cm-1   164.5     144.7     19.8      
eV -139993.589 0.020 -139993.568 -140003.960 0.018 -140003.942 10.371 0.002 10.374 0.000 140003.960
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).