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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0337514     -5148.4200679     0.3863164     0.0000000 5148.4200679
cm-1   187.5     165.2     22.3      
eV -140085.123 0.023 -140085.099 -140095.635 0.020 -140095.614 10.512 0.003 10.515 0.000 140095.635
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).