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Improving B3LYP heats of formation with three-dimensional molecular descriptors

Yuwei Zhou1, Jianming Wu1, Xin Xu1

  • 1Collaborative 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.

Journal of Computational Chemistry
|February 19, 2016
PubMed

Keywords:
G4Wiener indexheats of formationhydrocarbonsmolecular descriptors

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