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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.3341432     -26.7348242     0.4006810     0.0000000 26.7348242
cm-1   152.5     137.3     15.2      
eV -716.588 0.019 -716.570 -727.492 0.017 -727.475 10.903 0.002 10.905 0.000 727.492
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).