Reactants products and transition states of elementary chemical reactions based on quantum chemistry

摘要

Reaction data generation and visualization of reaction space. During data generation, many reactants are optimized, hundreds of reaction paths for each reactant are searched with an automated transition state finding method, and the resulting products are optimized. The reaction space spans a wide range of activation energies and is visualized with a bivariate kernel density estimate (using a Gaussian kernel) of the probability density of the activation energy and enthalpy of reaction. The visualization encompasses both forward and reverse reactions.