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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.5657149     -5150.9431408     0.3774260     0.0000000 5150.9431408
cm-1   167.7     148.3     19.4      
eV -140154.021 0.021 -140154.000 -140164.291 0.018 -140164.273 10.270 0.002 10.273 0.000 140164.291
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).