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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.6571583     -5151.0348199     0.3776615     0.0000000 5151.0348199
cm-1   167.5     148.5     19.0      
eV -140156.509 0.021 -140156.488 -140166.786 0.018 -140166.767 10.277 0.002 10.279 0.000 140166.786
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).