return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2296485     -62.6428069     0.4131583     0.0000000 62.6428069
cm-1   513.5     583.6     -70.0      
eV -1693.355 0.064 -1693.291 -1704.597 0.072 -1704.525 11.243 -0.009 11.234 0.000 1704.597
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).