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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.6927432     -5148.0793674     0.3866242     0.0000000 5148.0793674
cm-1   178.4     158.0     20.4      
eV -140075.843 0.022 -140075.821 -140086.364 0.020 -140086.344 10.521 0.003 10.523 0.000 140086.364
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).