A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

ChemistryOpen

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[1] Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Elsene, Brussels, Belgium;Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Elsene, Brussels, Belgium;Molecular Design and Synthesis, Department of Chemistry, KU Leuven, Celestijnenlaan 200F Leuven Chem&Tech, box 2404, 3001, Leuven, Belgium;Research group of Organic Chemistry (ORGC), Departments of Bio-engineering Sciences and Chemistry, Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Elsene, Brussels, Belgium;

关键词: benchmark;    density functional calculations;    hydride reduction;    quantum chemistry;    stereochemistry;   

DOI  :  10.1002/open.201900085

来源: publisher

【 授权许可】

Unknown