Diels-Alder reaction space for self-healing polymer

This dataset supports the research presented in the paper *"Screening Thermally Reversible Diels-Alder Reactions for Self-Healing Polymers via Integrated Machine Learning and Reaction Profile Calculations"*, and includes high-throughput data related to the generation and analysis of Diels-Alder (DA) reactions. The reactions cover both synthetic diene-dienophile pairs and combinations derived from natural products, facilitating the study of key properties such as thermal responsiveness, reactivity, and reversibility. This dataset can support various research directions, including the design of self-healing polymers, modeling of reaction reversibility, exploration of reaction mechanisms, and development of machine learning models.