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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9226724     -5148.3224550     0.3997826     0.0000000 5148.3224550
cm-1   194.3     169.4     24.8      
eV -140082.100 0.024 -140082.076 -140092.979 0.021 -140092.958 10.879 0.003 10.882 0.000 140092.979
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).