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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2438307     -62.6573532     0.4135225     0.0000000 62.6573532
cm-1   511.6     588.3     -76.6      
eV -1693.741 0.063 -1693.677 -1704.993 0.073 -1704.920 11.253 -0.010 11.243 0.000 1704.993
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).