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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6702088     -5145.0507038     0.3804950     0.0000000 5145.0507038
cm-1   163.4     147.6     15.8      
eV -139993.596 0.020 -139993.576 -140003.950 0.018 -140003.931 10.354 0.002 10.356 0.000 140003.950
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).