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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2538741     -62.6409173     0.3870432     0.0000000 62.6409173
cm-1   563.7     567.3     -3.7      
eV -1694.014 0.070 -1693.944 -1704.546 0.070 -1704.476 10.532 -0.000 10.532 0.000 1704.546
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).