A computational chemistry dataset from Imperial College London, authored by Henry S. Rzepa. The title suggests it contains data related to a Hetero-Diels-Alder (HDA) reaction mechanism, specifically transition state (TS1) calculations for a cis configuration with HCl and a cyano (CN) substituent, featuring a specific energy value. It is published on the Papers with Code platform under an Open Access (green) license.
Use Cases
- Validate quantum chemistry calculations for transition state energies (inferred from domain, verify after download)
- Benchmark computational methods for pericyclic reaction mechanisms (inferred from domain, verify after download)
- Train ML models to predict reaction energy profiles (inferred from domain, verify after download)
Strengths
- Published on the Papers with Code platform.
- Authored by a researcher from Imperial College London.
- Available under an Open Access (green) license.
Limitations
- Metadata is minimal; actual content requires verification after download.
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count and file size are unknown, which may limit suitability assessment.
Provenance
- Source
- Imperial College London