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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2291200     -62.6369879     0.4078679     0.0000000 62.6369879
cm-1   511.1     578.8     -67.6      
eV -1693.340 0.063 -1693.277 -1704.439 0.072 -1704.367 11.099 -0.008 11.090 0.000 1704.439
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).