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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 -5123.6634776     -5124.0426555     0.3791780     0.0000000 5124.0426555
cm-1   190.0     168.5     21.5      
eV -139421.974 0.024 -139421.950 -139432.292 0.021 -139432.271 10.318 0.003 10.321 0.000 139432.292
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).