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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.7435021     -5092.0570489     0.3135468     0.0000000 5092.0570489
cm-1   177.0     170.3     6.8      
eV -138553.387 0.022 -138553.365 -138561.919 0.021 -138561.898 8.532 0.001 8.533 0.000 138561.919
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).