QuantumPioneer: Scalable Generation of Quantum Chemical Data for Solution-Phase Hydrogen Transfer Reactions.
High-fidelity quantum chemical (QM) data sets that jointly resolve reaction thermochemistry, kinetics, and solvation at scale remain scarce, especially for radical chemistry. We introduce QuantumPioneer, an open-access reaction-centered QM database and workflow for small organic molecules, focused on peroxyl-mediated h...