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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.7248627     -5143.1250617     0.4001990     0.0000000 5143.1250617
cm-1   143.8     136.5     7.3      
eV -139940.660 0.018 -139940.642 -139951.550 0.017 -139951.533 10.890 0.001 10.891 0.000 139951.550
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).