Benchmark Data Set of Crystalline Organic Semiconductors.

ABSTRACT: This work reports a Benchmark Data set of Crystalline Organic Semiconductors to test calculations of the structural and electronic properties of these materials in the solid state. The data set contains 67 crystals consisting of mostly rigid molecules with a single dominant conformer, covering the majority of known structural types. The experimental crystal structure is available for the entire data set, whereas zero-temperature unit cell volume can be reliably estimated for a subset of 28 crystals. Using this subset, we benchmark r²SCAN-D3 and PBE-D3 density functionals. Then, for the entire data set, we benchmark approximate density functional theory (DFT) methods, including GFN1-xTB and DFTB3(3ob-3-1), with various dispersion corrections against r²SCAN-D3. Our resu

SUBMITTER: Zhugayevych A 

PROVIDER: S-EPMC10688188 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature