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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5126.2816341     -5126.6487080     0.3670739     0.0000000 5126.6487080
cm-1   181.8     162.6     19.2      
eV -139493.217 0.023 -139493.195 -139503.206 0.020 -139503.186 9.989 0.002 9.991 0.000 139503.206
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).