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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.7583075     -5143.1408665     0.3825590     0.0000000 5143.1408665
cm-1   139.1     132.8     6.3      
eV -139941.570 0.017 -139941.553 -139951.980 0.016 -139951.964 10.410 0.001 10.411 0.000 139951.980
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).