PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G* calculations

TL;DR

This paper introduces a comprehensive dataset of electronic properties for nearly 86 million molecules calculated using B3LYP/6-31G* and PM6 methods, facilitating research in chemistry and material science.

Contribution

It provides the largest publicly available electronic structure dataset for molecules, covering diverse compound types and sizes, with multiple data formats for broad accessibility.

Findings

Dataset covers 94% of PubChem compounds as of 2016

High correlation (up to 0.892) in HOMO-LUMO gap predictions

Extensive data enables applications in drug discovery and materials science

Abstract

This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset encompasses a wide range of molecules, from essential compounds to biomolecules up to 1000 molecular weight, covering 94.0% of the original PubChem Compound catalog (as of August 29, 2016). The electronic properties were calculated using the B3LYP/6-31G* and PM6 methods. The dataset is available in three formats: (i) GAMESS quantum chemistry program files, (ii) selected JSON output files, and (iii) a PostgreSQL database, enabling researchers to query molecular properties. Five sub-datasets offer more specific data. The first two subsets include molecules with C, H, O, and N, under 300 and 500 molecular weight respectively. The third and fourth subsets contain C, H, N, O, P, S, F, and Cl, under 300 and 500 molecular weight respectively. The fifth subset includes C, H, N, O, P, S, F, Cl, Na, K, Mg, and Ca, under 500 molecular weight. Coefficients of determination ranged from 0.892 (CHON500) to 0.803 (whole) for the HOMO-LUMO energy gap. These findings represent extensive investigations and can be utilized for drug discovery, material science, and other applications. The datasets are available under the Creative Commons Attribution 4.0 International license at https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html.