| Autor: |
Eduardo Mayo Yanes, Sabyasachi Chakraborty, Renana Gershoni-Poranne |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Scientific Data, Vol 11, Iss 1, Pp 1-11 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2052-4463 |
| DOI: |
10.1038/s41597-024-02927-8 |
| Popis: |
Abstract Polycyclic aromatic systems are highly important to numerous applications, in particular to organic electronics and optoelectronics. High-throughput screening and generative models that can help to identify new molecules to advance these technologies require large amounts of high-quality data, which is expensive to generate. In this report, we present the largest freely available dataset of geometries and properties of cata-condensed poly(hetero)cyclic aromatic molecules calculated to date. Our dataset contains ~500k molecules comprising 11 types of aromatic and antiaromatic building blocks calculated at the GFN1-xTB level and is representative of a highly diverse chemical space. We detail the structure enumeration process and the methods used to provide various electronic properties (including HOMO-LUMO gap, adiabatic ionization potential, and adiabatic electron affinity). Additionally, we benchmark against a ~50k dataset calculated at the CAM-B3LYP-D3BJ/def2-SVP level and develop a fitting scheme to correct the xTB values to higher accuracy. These new datasets represent the second installment in the COMputational database of Polycyclic Aromatic Systems (COMPAS) Project. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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