BenzDB, an Exhaustive Database of Benzenoids up to Nine 6-Membered Rings
An exhaustive database of 8,392 neutral benzenoids, BenzDB, containing up to nine hexagons (all-carbon six-membered rings, 6MR) is presented. This database contains data on structural properties (xyz-optimized geometries, composition, symmetries, irregularity parameters), graph-theoretical derived properties (number of Kekulé structures, Clar cover), vibrational spectra, and magnetic properties (NICS(0) values, IMS maps at 1 Angström) computed at the DFT level. Its main features are illustrated and compared to the largest existing PAH databases in the literature. BenzDB is accessible and easy to handle via the BenzAI software or a companion Jupyter notebook or can be queried directly via a REST API at https://benzenoids.lis-lab.fr/.
Authors
- Cyril Terrioux (ORCID: https://orcid.org/0000-0002-9779-9108)
- Albert Artigas (ORCID: https://orcid.org/0000-0002-7351-0066)
- Adrien Varet (ORCID: https://orcid.org/0000-0003-3170-4484)
- Yannick Carissan (ORCID: https://orcid.org/0000-0002-9876-0272)
- Yoann Coquerel (ORCID: https://orcid.org/0000-0003-0646-006X)
- Nicolas Prcovic (ORCID: https://orcid.org/0000-0002-3580-4071)
- Denis Hagebaum‐Reignier (ORCID: https://orcid.org/0000-0001-8761-1047)
- Mouhamet Touré
Institutions
- Local Initiatives Support Corporation (US)
- Aix-Marseille Université (FR)
- Universitat de Girona (ES)
- Centrale Méditerranée (FR)
Publication Details
- Journal
- Journal of Chemical Information and Modeling
- Published
- 2026-07-16
- DOI
- https://doi.org/10.1021/acs.jcim.6c01744
- Primary Topic
- Synthesis and Properties of Aromatic Compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Agence Nationale de la Recherche
- Ministerio de Universidades
- NextGenerationEU