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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9119598     -5148.2997886     0.3878288     0.0000000 5148.2997886
cm-1   171.0     149.9     21.1      
eV -140081.808 0.021 -140081.787 -140092.362 0.019 -140092.343 10.553 0.003 10.556 0.000 140092.362
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).