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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5122.2506892     -5122.6305482     0.3798589     0.0000000 5122.6305482
cm-1   144.6     145.1     -0.5      
eV -139383.530 0.018 -139383.512 -139393.866 0.018 -139393.848 10.336 -0.000 10.336 0.000 139393.866
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).