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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.8683223     -62.2846029     0.4162806     0.0000000 62.2846029
cm-1   471.7     542.4     -70.8      
eV -1683.523 0.058 -1683.464 -1694.850 0.067 -1694.783 11.328 -0.009 11.319 0.000 1694.850
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).