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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.0645640     -62.4451236     0.3805596     -62.0644490 0.3806747
cm-1   776.5     512.9     263.6      
eV -1688.863 0.096 -1688.766 -1699.218 0.064 -1699.155 10.356 0.033 10.388 -1688.860 10.359
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).