Renningholtz Tim, Lim Ethan R X, James Michael J, Trujillo Cristina
The University of Manchester, Oxford Road, Manchester, M13 9PL, UK.
TBSI - School of Chemistry, The University of Dublin, Trinity College, D02 R590 Dublin 2, Ireland.
Org Biomol Chem. 2024 Jul 31;22(30):6166-6173. doi: 10.1039/d4ob00532e.
Computational analysis of organic radical species presents significant challenges. This study compares the efficacy of various DFT and wavefunction methods in predicting radical stabilisation energies, bond dissociation energies, and redox potentials for organic radicals. The hybrid meta-GGA M062X-D3(0), and the range-separated hybrids ωB97M-V and ωB97M-D3(BJ) emerged as the most reliable functionals, consistently providing accurate predictions across different basis sets including 6-311G**, cc-pVTZ, and def2-TZVP.
有机自由基物种的计算分析面临重大挑战。本研究比较了各种密度泛函理论（DFT）和波函数方法在预测有机自由基的自由基稳定能、键解离能和氧化还原电位方面的效能。杂化元广义梯度近似（meta-GGA）的M062X-D3(0)，以及范围分离杂化的ωB97M-V和ωB97M-D3(BJ)成为最可靠的泛函，在包括6-311G**、cc-pVTZ和def2-TZVP等不同基组上始终能提供准确的预测。
