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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/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 -5148.0674661     -5148.4538938     0.3864277     -5148.0649141 0.3889797
cm-1   174.4     153.0     21.5      
eV -140086.040 0.022 -140086.018 -140096.555 0.019 -140096.536 10.515 0.003 10.518 -140085.971 10.585
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).