Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

St John, P.; Guan, Y.; Kim, Y.; Etz, B. D.; Kim, S.; Paton, R. S. Scientific Data 2020, 7, 244

You might also like
CASCADE logoMulti-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries
CASCADE logoCASCADE
CASCADE logoReal-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network
CASCADE logoPrediction of homolytic bond dissociation enthalpies for organic molecules at near chemical accuracy with sub-second computational cost
CASCADE logoImportance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties