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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.1738314     -62.5767631     0.4029317     0.0000000 62.5767631
cm-1   529.1     573.2     -44.1      
eV -1691.836 0.066 -1691.770 -1702.800 0.071 -1702.729 10.964 -0.005 10.959 0.000 1702.800
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).