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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.5399711     -5148.9313603     0.3913891     0.0000000 5148.9313603
cm-1   180.4     155.1     25.4      
eV -140098.897 0.022 -140098.875 -140109.548 0.019 -140109.528 10.650 0.003 10.653 0.000 140109.548
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).