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We report on the largest dataset of optimized molecular geometries and electronic properties calculated by the PM6 method for 92.9% of the 91.2 million molecules cataloged in PubChem Compounds retrieved on Aug. 29, 2016. In addition to neutral states, we also calculated those for cationic, anionic, and spin flipped electronic states of 56.2%, 49.7%, and 41.3% of the molecules, respectively. Thus, the grand total calculated is 221 million molecules. The dataset is available at http://pubchemqc.riken.jp/pm6_dataset.html under the Creative Commons Attribution 4.0 International license.
In molecular photochemistry, the non-equilibrium character and subsequent ultrafast relaxation dynamics of photoexcitations near the Franck-Condon region limit the control of their chemical reactivity. We address how to harness strong light-matter co
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $approx$ 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally imp
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from computational
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the second or
We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamanta