A dataset of computational chemistry calculations performed with Gaussian 16 software. The data likely contains transition state and reaction pathway information for a molecular system, including energy values (G) and free energy changes (DG). It was contributed by Henry Rzepa of Imperial College London.
Use Cases
- Benchmarking quantum chemistry software on reaction pathways (inferred from domain, verify after download)
- Training ML models to predict transition state energies (inferred from domain, verify after download)
- Analyzing epimerization reaction kinetics (inferred from domain, verify after download)
Strengths
- Published on paperswithcode platform.
- Author is Henry Rzepa of Imperial College London.
- License is Open Access (green).
Limitations
- Metadata is minimal; actual content requires verification after download.
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
Provenance
- Source
- Imperial College London
- Collection Method
- Gaussian 16 (C01) calculation