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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=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 -5147.0046316     -5147.3894581     0.3848265     0.0000000 5147.3894581
cm-1   167.9     151.1     16.7      
eV -140057.119 0.021 -140057.098 -140067.590 0.019 -140067.572 10.472 0.002 10.474 0.000 140067.590
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).