Henry S. Rzepa from Imperial College London published this dataset on paperswithcode. The title suggests it contains data related to a Hetero-Diels-Alder (HDA) reaction mechanism, specifically transition state (TS) calculations with a p=NH2 substituent, likely analyzed via Intrinsic Reaction Coordinate (IRC). The dataset is licensed for Open Access.
Use Cases
- Validate quantum chemical calculations for a specific reaction pathway (inferred from domain, verify after download)
- Benchmark transition state search algorithms against known mechanistic data (inferred from domain, verify after download)
- Train ML models to predict reaction energetics or geometric parameters (inferred from domain, verify after download)
Strengths
- Published on paperswithcode, a platform for machine learning datasets.
- Authored by a researcher from Imperial College London.
- Licensed under Open Access (green), facilitating reuse.
Limitations
- Metadata is minimal; actual content requires verification after download.
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count, file formats, and last update date are unknown.
Provenance
- Source
- Henry S. Rzepa, Imperial College London