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

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.8213660     -62.1899045     0.3685385     0.0000000 62.1899045
cm-1   501.8     658.9     -157.1      
eV -1682.245 0.062 -1682.183 -1692.273 0.082 -1692.192 10.028 -0.019 10.009 0.000 1692.273
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).