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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.3775575     -5144.7561105     0.3785529     -5144.3724104 0.3837000
cm-1   187.0     155.9     31.1      
eV -139985.632 0.023 -139985.609 -139995.933 0.019 -139995.914 10.301 0.004 10.305 -139985.492 10.441
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).