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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.9229754     -62.3401295     0.4171541     0.0000000 62.3401295
cm-1   206.1     652.9     -446.8      
eV -1685.010 0.026 -1684.984 -1696.361 0.081 -1696.280 11.351 -0.055 11.296 0.000 1696.361
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).