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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5125.8100438     -5126.1865902     0.3765464     0.0000000 5126.1865902
cm-1   141.9     136.0     5.8      
eV -139480.385 0.018 -139480.367 -139490.631 0.017 -139490.614 10.246 0.001 10.247 0.000 139490.631
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).