BenzDB Database

This contains the full set of the benzenoids with at most nine benzenic cycles. To ensure that this set is exhaustive, we have generated the benzenoids thanks to BenzAI, a software based on constraint programming. For each benzenoid in the database, the following information is available:

1. its number of hexagons/carbons/hydrogens;
2. its irregularity parameter;
3. its International Chemical Identifier (InChI);
4. its total energy and vibrational spectrum obtained by density functional theory calculation at the B3LYP/6-31G level;
5. its NICS values computed at the center of each hexagon at the B3LYP/def2-TZVP level of theory;
6. its Isotropic Magnetic Shielding (IMS) map computed at the B3LYP/6-311++G(d,p) level of theory at one Angström above the plane of the benzenoid (IMS maps are available for strictly or nearly planar benzenoids);
7. some structural information (e.g. symmetry group membership and number of Kekulé structures)

Currently, this database is not complete yet because some computations are very time-consuming. However, it is regularly updated.

How to use BenzDB?

BenzDB handles the following queries:

• Query benzenoids: retrieves the the basic information (e.g. identifier, number of hexagons/carbons/hydrogens or parameter of irregularity) of the desired benzenoids
• Query ir: retrieves the basic information and the IR spectra values (frequencies, intensities, energy and zero point energy) of the desired benzenoids
• Query ims2d1a: retrieves the basic information and the IMS2D1A information (all the coordinates and values for each point) of the desired benzenoids as soon as they are strictly (or nearly) planar
• Query nics: retrieves the basic information and the NICS(0) values of the desired benzenoids
• Query clar_covers: retrieves the basic information and a Clar cover of the desired benzenoids
• Query properties: retrieves the basic information and some structural information (e.g. symmetry group membership and number of Kekulé structures)
• Query irregularities: retrieves the basic information and some detailed information about irregularities (e.g. the number of solo/duo/trio/quartet)
• Query patterns: retrieves the basic information and some detailed information about the presence of patterns (like cove or fjord)

For each of these queries, BenzDB proposes two kinds of requests: the unfiltered requests and the filtered ones. Unfiltered requests consider all the benzenoids in the database while filtered ones allow dealing with a selection of benzenoids. More details can be found here.

Completion rates

Contact

The team is made up of members of ISM2 and LIS.

BenzDB is mainly developed by the BenzAI team:

• Adrien Varet
• Yannick Carissan
• Denis Hagebaum-Reignier
• Nicolas Prcovic
• Cyril Terrioux

With the valuable help from:

• Albert Artigas
• Yoann Coquerel
• Alexis Klasen
• Mariama Mbow