Abstract

An extended benchmark study has been performed to find out a robust and accurate density functional for calculating the standard reduction potentials of vanadium compounds. Twenty eight density functionals of various types were chosen for testing. The effect of the functional nature, size of the basis set, and inclusion of dispersion interaction in the calculation on the accuracy of the results were studied. Among the tested functionals the smallest deviation from the experimental data was found for the meta-NGA functional MN12-L. Based on these results, the computational protocol was proposed for studies of the redox reactions of vanadium compounds.

中文翻译：

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密度泛函的扩展基准，用于计算钒化合物的标准还原电位

摘要

已进行了扩展的基准研究，以找到可靠且准确的密度泛函，用于计算钒化合物的标准还原电位。选择了二十八个各种类型的密度泛函进行测试。研究了功能性质，基集大小以及计算中包含色散相互作用对结果准确性的影响。在测试的功能中，发现meta-NGA功能MN12-L与实验数据的偏差最小。基于这些结果，提出了用于研究钒化合物的氧化还原反应的计算方案。