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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.1812119     -62.5836072     0.4023953     0.0000000 62.5836072
cm-1   528.7     573.5     -44.8      
eV -1692.037 0.066 -1691.971 -1702.987 0.071 -1702.915 10.950 -0.006 10.944 0.000 1702.987
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).