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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.8860212     -62.2765032     0.3904820     0.0000000 62.2765032
cm-1   525.8     525.5     0.3      
eV -1684.004 0.065 -1683.939 -1694.630 0.065 -1694.565 10.626 0.000 10.626 0.000 1694.630
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).