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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.9065285     -62.3175684     0.4110399     -61.8984557 0.4191126
cm-1   201.3     654.3     -453.1      
eV -1684.562 0.025 -1684.537 -1695.747 0.081 -1695.666 11.185 -0.056 11.129 -1684.343 11.405
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).