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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0121601     -5145.3988140     0.3866539     -5145.0096706 0.3891434
cm-1   178.2     157.3     20.9      
eV -140002.901 0.022 -140002.879 -140013.422 0.020 -140013.403 10.521 0.003 10.524 -140002.833 10.589
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).