The development of novel methods in solid-state quantum chemistry necessitates reliable reference data sets for their assessment. The most fundamental solid-state property of interest is the crystal structure, quantified by the lattice parameters. In the last decade, several studies were conducted to assess theoretical approaches based on the agreement of calculated lattice parameters with respect to experiment as a measure. However, most of these studies used a limited number of reference systems with high symmetry. The present work offers a more comprehensive reference benchmark denoted as Sol337LC, which consists of 337 inorganic compounds with 553 symmetry-inequivalent lattice parameters, representing every element of the periodic table for atomic numbers between 1 and 86, except noble gases, the radioactive elements and lanthanoids. The reference values were taken from earlier benchmarks and from measurements at very low temperature or extrapolation to 0 K. The experimental low-temperature lattice parameters were then corrected for zero-point energy effects via the quasi-harmonic approximation for direct comparison with quantum-chemical optimized structures. A selection of standard density functional approximations was assessed for their deviations from the experimental reference data. The calculations were performed with the crystal orbital program CRYSTAL23, applying optimized atom-centered basis sets of triple-zeta plus polarization quality. The SCAN functional family and the global hybrid functional PW1PW, augmented with the D3 dispersion correction, were found to provide closest agreement with the Sol337LC reference data.

中文翻译：

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无机固体晶格参数的扩展基准集


固体量子化学新方法的发展需要可靠的参考数据集来评估它们。最基本的固态特性是晶体结构，由晶格参数量化。在过去的十年中，进行了几项研究，以评估基于计算的晶格参数与实验作为度量的一致性的理论方法。然而，这些研究中的大多数使用了有限数量的具有高对称性的参考系统。本研究提供了一个更全面的参考基准，称为 Sol337LC，它由 337 种无机化合物和 553 个对称不等等的晶格参数组成，代表元素周期表中原子序数在 1 到 86 之间的所有元素，除了惰性气体、放射性元素和镧系元素。参考值取自早期基准和极低温度下的测量值或外推至 0 K。然后通过准谐波近似校正实验低温晶格参数的零点能量效应，以便与量子化学优化结构直接比较。评估了所选标准密度泛函近似值与实验参考数据的偏差。计算是使用晶体轨道程序 CRYSTAL23 进行的，应用优化的原子中心三重 zeta 基集和偏振质量。发现 SCAN 泛能函系列和全局混合泛能函 PW1PW 与 Sol337LC 参考数据最吻合。