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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9374963     -5148.3334896     0.3959933     0.0000000 5148.3334896
cm-1   199.4     174.0     25.4      
eV -140082.503 0.025 -140082.479 -140093.279 0.022 -140093.257 10.776 0.003 10.779 0.000 140093.279
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).