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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 -5143.0462721     -5143.4163779     0.3701059     0.0000000 5143.4163779
cm-1   170.6     153.5     17.1      
eV -139949.406 0.021 -139949.385 -139959.477 0.019 -139959.458 10.071 0.002 10.073 0.000 139959.477
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).