用于理论计算的氧铼（V）配合物的方法和基组分析
Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations.
作者信息
Demoin Dustin Wayne, Li Yawen, Jurisson Silvia S, Deakyne Carol A
机构信息
Department of Chemistry, University of Missouri-Columbia, 601 S. College Avenue, Columbia, Missouri 65211-7600.
出版信息
Comput Theor Chem. 2012 Oct 1;997:34-41. doi: 10.1016/j.comptc.2012.07.039. Epub 2012 Aug 9.
A variety of method and basis set combinations has been evaluated for monooxorhenium(V) complexes with N, O, P, S, Cl, and Se donor atoms. The geometries and energies obtained are compared to both high-level computations and literature structures. These calculations show that the PBE0 method outperforms the B3LYP method with respect to both structure and energetics. The combination of 6-31G** basis set on the nonmetal atoms and LANL2TZ effective core potential on the rhenium center gives reliable equilibrium structures with minimal computational resources for both model and literature compounds. Single-point energy calculations at the PBE0/LANL2TZ,6-311+G* level of theory are recommended for energetics.
对于含有氮、氧、磷、硫、氯和硒供体原子的单氧铼（V）配合物，已经评估了多种方法和基组组合。将获得的几何结构和能量与高水平计算结果和文献中的结构进行了比较。这些计算表明，在结构和能量方面，PBE0方法优于B3LYP方法。对于模型化合物和文献中的化合物，在非金属原子上使用6-31G*基组以及在铼中心使用LANL2TZ有效核势的组合，能够以最少的计算资源给出可靠的平衡结构。建议在PBE0/LANL2TZ,6-311+G理论水平下进行单点能量计算以获得能量数据。
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