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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.0152175     -5147.4029865     0.3877690     0.0000000 5147.4029865
cm-1   167.1     150.2     16.9      
eV -140057.407 0.021 -140057.386 -140067.959 0.019 -140067.940 10.552 0.002 10.554 0.000 140067.959
A scaling factor of 0.9623 was used for the vibrational zero-point energy (VZPE).