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