How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

Zhao Y; Truhlar DG

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How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

机译：新一代密度泛函如何很好地描述产生自由基的键离解反应的能量？

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The performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.

机译：已针对涉及自由基的三组反应能量测试了各种密度泛函的性能。结果表明，最近设计的两个功能M05-2X和M06-2X提供了最佳性能。这些功能为未来涉及有机自由基的机理研究提供了有用且负担得起的方法。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第6期|共5页
作者
Zhao Y; Truhlar DG;
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正文语种 eng
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ENERGY DIFFERENCES; TEST SET; THERMOCHEMICAL KINETICS; ADJUSTABLE-PARAMETERS; POLY-YNES; GAUSSIAN-3; MOLECULES; POLYMERIZATION; CUMULENES; ACCURATE;

机译：能量差;测试集;热化学动力学;可调整参数;聚芳烃;高斯3号;分子;聚合;积聚;精确;

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1. How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals? [J] . Zhao Y, Truhlar DG The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第6期

机译：新一代密度泛函如何很好地描述产生自由基的键离解反应的能量？
2. TESTING THE PERFORMANCE OF DENSITY FUNCTIONALS FOR THE CALCULATION OF ENERGETIC PROPERTIES OF COMPLEX-FORMING RADICAL-MOLECULE REACTIONS [J] . Robert Kosztyu, Gyorgy Lendvay Reaction kinetics & catalysis letters . 2009,第2期

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机译：新一代密度功能如何描述产生自由基的结合解离反应的能量学？

How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

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