How well can B3LYP heats of formation be improved by dispersion correction models?

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• 作者：Yuwei Zhou ; Jianming Wu ; Xin Xu
• 关键词：Heats of formation ; Enthalpy of formation ; Density functional theory ; B3LYP ; Dispersion correction ; Van der Waals forces
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：135
• 期：2
• 全文大小：1,544 KB
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• 作者单位：Yuwei Zhou (1)
  Jianming Wu (1)
  Xin Xu (1)
  
  1. Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, 200433, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

In the present work, we have compiled six datasets for heats of formation (HOFs) of hydrocarbons of different chemistries, involving Set 1 for 21 n-alkanes up to n-C₃₂H₆₆, Set 2 for n-C₇H₁₆ and its branched isomers, Set 3 for 36 polycyclic saturated hydrocarbons, Set 4 for 41 C₆H₈ isomers of rings, alkenes, alkynes and cumulenes, Set 5 for 41 benzene-based compounds and Set 6 for 66 radicals. We have performed intensive high-level G4 calculations, which provide the reference data when the experimental data are not available or not reliable. Attention has been paid on how the dispersion-corrected methods, B3LYP-D2, B3LYP-D3 and B3LYP-D3BJ, can improve over the widely used density functional, B3LYP. It was found that, although the dispersion-corrected methods can eliminate the original B3LYP errors to a significant amount, they are unable to cure all B3LYP deficiencies besides the lack of van der Waals interactions. While D3 still underestimates the molecular stabilities as does B3LYP, D3BJ overestimates their stabilities. The more advanced D3 and D3BJ models do not necessarily outperform the simpler D2 model. Except for the PSH set, B3LYP-D3BJ always gives larger errors than does B3LYP-D2 for the other five datasets, showing room for further improvement.