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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.2882317     -5145.6789389     0.3907072     0.0000000 5145.6789389
cm-1   186.1     168.8     17.3      
eV -140010.413 0.023 -140010.390 -140021.045 0.021 -140021.024 10.632 0.002 10.634 0.000 140021.045
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).