Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data

Random Forest (RF) QSPR models were developed with a data set of homolytic bond dissociation energies (BDE) previously calculated by B3LYP/6‐311++G(d,p)//DFTB for 2263 sp3C−H covalent bonds. The best set of attributes consisted in 114 descriptors of the carbon atom (counts of atom types in 5 spheres...

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Detalles Bibliográficos
Autores principales: Li, Wanli, Luan, Yue, Zhang, Qingyou, Aires‐de‐Sousa, Joao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10078411/
https://www.ncbi.nlm.nih.gov/pubmed/36167940
http://dx.doi.org/10.1002/minf.202200193

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10078411/
https://www.ncbi.nlm.nih.gov/pubmed/36167940
http://dx.doi.org/10.1002/minf.202200193

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