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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6441467     -5145.0290098     0.3848631     0.0000000 5145.0290098
cm-1   172.5     149.5     23.0      
eV -139992.887 0.021 -139992.865 -140003.359 0.019 -140003.341 10.473 0.003 10.476 0.000 140003.359
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).