Henry S. Rzepa from Imperial College London published this dataset on paperswithcode. The title suggests it contains data related to a transition state intrinsic reaction coordinate (TS IRC) calculation for a chemical reaction. The specific content and scale of the data require verification after download.
Use Cases
- Training ML models to predict reaction energy profiles (inferred from domain, verify after download)
- Benchmarking quantum chemistry calculation methods (inferred from domain, verify after download)
- Analyzing transition state geometries and vibrational frequencies (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.
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count and file format are unknown, which may limit suitability assessment.
Provenance
- Source
- Imperial College London