Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and Its Derivatives.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-07-22 Epub Date: 2025-07-13 DOI:10.1021/acs.jctc.5c00399

Joshua Edzards, Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi

引用次数: 0

Abstract

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties are crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory approaches, including semilocal, meta-GGA, and hybrid functionals with various dispersion corrections, on MOF-5 and three of its computationally predicted derivatives, analyzing structural, electronic, and vibrational properties. Our results underline the importance of explicitly treating van der Waals interactions for an accurate description of structural and vibrational properties and indicate the meta-GGA functional R2SCAN as the best balance between accuracy and efficiency for characterizing the electronic structure of these systems, in view of future high-throughput screening studies on MOFs.

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MOF-5及其衍生物的选定密度泛函和色散校正的基准测试。

金属有机骨架（mof）及其性质的准确计算预测对于发现最佳组合物并将其应用于相关技术领域至关重要。本工作对MOF-5及其三种计算预测衍生物的密度泛函理论方法进行了基准测试，包括半局部、元- gga和具有各种色散校正的混合泛函，分析了结构、电子和振动性质。我们的研究结果强调了明确处理范德华相互作用对于准确描述结构和振动特性的重要性，并表明meta-GGA功能R2SCAN是表征这些系统电子结构的精度和效率之间的最佳平衡，考虑到未来对mof的高通量筛选研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.