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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.0798201     -62.4686644     0.3888443     0.0000000 62.4686644
cm-1   784.8     517.4     267.5      
eV -1689.278 0.097 -1689.181 -1699.859 0.064 -1699.795 10.581 0.033 10.614 0.000 1699.859
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).