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Benchmark Data Set of Crystalline Organic Semiconductors
[Image: see text] 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 conform...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688188/ https://www.ncbi.nlm.nih.gov/pubmed/37969072 http://dx.doi.org/10.1021/acs.jctc.3c00861 |
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author | Zhugayevych, Andriy Sun, Wenbo van der Heide, Tammo Lien-Medrano, Carlos R. Frauenheim, Thomas Tretiak, Sergei |
author_facet | Zhugayevych, Andriy Sun, Wenbo van der Heide, Tammo Lien-Medrano, Carlos R. Frauenheim, Thomas Tretiak, Sergei |
author_sort | Zhugayevych, Andriy |
collection | PubMed |
description | [Image: see text] 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 r(2)SCAN-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 r(2)SCAN-D3. Our results show that r(2)SCAN-D3 geometries are accurate within a few percent, which is comparable to the statistical uncertainty of experimental data at a fixed temperature, but the unit cell volume is systematically underestimated by 2% on average. The several times faster PBE-D3 provides an unbiased estimate of the volume for all systems except for molecules with highly polar bonds, for which the volume is substantially overestimated in correlation with the underestimation of atomic charges. Considered approximate DFT methods are orders of magnitude faster and provide qualitatively correct but overcompressed crystal structures unless the dispersion corrections are fitted by unit cell volume. |
format | Online Article Text |
id | pubmed-10688188 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-106881882023-12-01 Benchmark Data Set of Crystalline Organic Semiconductors Zhugayevych, Andriy Sun, Wenbo van der Heide, Tammo Lien-Medrano, Carlos R. Frauenheim, Thomas Tretiak, Sergei J Chem Theory Comput [Image: see text] 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 r(2)SCAN-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 r(2)SCAN-D3. Our results show that r(2)SCAN-D3 geometries are accurate within a few percent, which is comparable to the statistical uncertainty of experimental data at a fixed temperature, but the unit cell volume is systematically underestimated by 2% on average. The several times faster PBE-D3 provides an unbiased estimate of the volume for all systems except for molecules with highly polar bonds, for which the volume is substantially overestimated in correlation with the underestimation of atomic charges. Considered approximate DFT methods are orders of magnitude faster and provide qualitatively correct but overcompressed crystal structures unless the dispersion corrections are fitted by unit cell volume. American Chemical Society 2023-11-16 /pmc/articles/PMC10688188/ /pubmed/37969072 http://dx.doi.org/10.1021/acs.jctc.3c00861 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Zhugayevych, Andriy Sun, Wenbo van der Heide, Tammo Lien-Medrano, Carlos R. Frauenheim, Thomas Tretiak, Sergei Benchmark Data Set of Crystalline Organic Semiconductors |
title | Benchmark Data
Set of Crystalline Organic Semiconductors |
title_full | Benchmark Data
Set of Crystalline Organic Semiconductors |
title_fullStr | Benchmark Data
Set of Crystalline Organic Semiconductors |
title_full_unstemmed | Benchmark Data
Set of Crystalline Organic Semiconductors |
title_short | Benchmark Data
Set of Crystalline Organic Semiconductors |
title_sort | benchmark data
set of crystalline organic semiconductors |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688188/ https://www.ncbi.nlm.nih.gov/pubmed/37969072 http://dx.doi.org/10.1021/acs.jctc.3c00861 |
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