A computational chemistry dataset from paperswithcode, likely containing data on a Hetero-Diels-Alder reaction mechanism involving HCl. The dataset was authored by Henry S. Rzepa of Imperial College London. The specific volume of data and its last update date are unknown.
Use Cases
- Training ML models to predict reaction energies and transition states (inferred from domain, verify after download)
- Benchmarking quantum chemistry calculation methods on pericyclic reactions (inferred from domain, verify after download)
- Studying substituent effects on hetero-Diels-Alder reaction kinetics (inferred from domain, verify after download)
Strengths
- Published on paperswithcode.
- Authored by a researcher from Imperial College London.
- Released under an Open Access (green) license.
Limitations
- Metadata is minimal; actual content requires verification after download.
- Row count, file formats, and column definitions are unknown.
- Last updated date is unknown; freshness unverified.
Provenance
- Source
- Imperial College London