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README.md
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short_description: A machine-Learning derived, Fast, Accurate BDE Tool
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St. John, Guan, Kim, Kim & Paton, *Nat Commun* 11, 2328 (2020)
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short_description: A machine-Learning derived, Fast, Accurate BDE Tool
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Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost.
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St. John, Guan, Kim, Kim & Paton, *Nat Commun* 11, 2328 (2020)
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Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.
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St. John, Guan, Kim, Etz, Kim & Paton *Sci Data* 7, 244 (2020)
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Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space.
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Sowndarya, Kim, Kim, St. John, Paton, R. S *Digit. Discov.* 2, 1900 (2023)
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