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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.1615217     -5123.5534468     0.3919250     0.0000000 5123.5534468
cm-1   150.5     143.2     7.3      
eV -139408.315 0.019 -139408.296 -139418.980 0.018 -139418.962 10.665 0.001 10.666 0.000 139418.980
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).