Benchmark Data Set of Crystalline Organic Semiconductors.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
28 Nov 2023
28 Nov 2023
Historique:
medline:
16
11
2023
pubmed:
16
11
2023
entrez:
16
11
2023
Statut:
ppublish
Résumé
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
Identifiants
pubmed: 37969072
doi: 10.1021/acs.jctc.3c00861
pmc: PMC10688188
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
8481-8490Références
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