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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5085.6279599     -5085.9475820     0.3196222     0.0000000 5085.9475820
cm-1   176.9     172.1     4.8      
eV -138386.975 0.022 -138386.953 -138395.672 0.021 -138395.651 8.697 0.001 8.698 0.000 138395.672
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).