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/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2380535     -62.6514602     0.4134067     0.0000000 62.6514602
cm-1   517.6     586.5     -68.9      
eV -1693.584 0.064 -1693.519 -1704.833 0.073 -1704.760 11.249 -0.009 11.241 0.000 1704.833
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).