PubChemQC PM6 Datasets: Large Scale Datasets of Semi-Empirical Quantum Chemical Calculations PubChemQC PM6 Datasets: Large Scale Datasets of Semi-Empirical Quantum Chemical Calculations

The PubChemQC PM6 datasets are large scale datasets of optimized molecular geometries and electronic properties calculated by the PM6 method (a semi-empirical quantum chemical calculation method) 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.