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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.7096292     -5124.0703680     0.3607388     0.0000000 5124.0703680
cm-1   178.3     160.0     18.3      
eV -139423.230 0.022 -139423.207 -139433.046 0.020 -139433.026 9.816 0.002 9.818 0.000 139433.046
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).