PubChemQC B3LYP/6-31G*//PM6 Datasets PubChemQC B3LYP/6-31G*//PM6 Datasets

The PubChemQC B3LYP/6-31G*//PM6 datasets are large scale datasets of electronic properties calculated by the B3LYP/6-31G* and PM6 methods for 94.0% of the 91.6 million molecules in PubChem Compounds (retrieved on August 29, 2016).

The quantum chemical calculations were conducted by Maho Nakata (RIKEN) with the supercomputers of RIKEN. STAIR supported them with data storage and management for extremely large datasets.