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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5089.0586973     -5089.3446227     0.2859254     0.0000000 5089.3446227
cm-1   170.2     178.5     -8.3      
eV -138480.330 0.021 -138480.309 -138488.110 0.022 -138488.088 7.780 -0.001 7.779 0.000 138488.110
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).