73 transition state calculations for a trans geometry N-epimer, performed using Gaussian 16 software. The data includes energy values such as Gibbs free energy (G) and energy differences (ΔG), likely for reaction pathway analysis. It was contributed by Henry Rzepa from Imperial College London and is available via Papers with Code under an Open Access license.
Use Cases
- Training a model to predict transition state energies from molecular descriptors (inferred from domain, verify after download)
- Benchmarking quantum chemistry software against calculated Gibbs free energy values (inferred from domain, verify after download)
- Analyzing the relationship between molecular geometry and reaction pathway stability (inferred from domain, verify after download)
Strengths
- Published on Papers with Code.
- 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 data scale are unknown, which may limit suitability assessment.
Provenance
- Source
- Henry Rzepa, Imperial College London
- Collection Method
- Gaussian 16 (C01) calculation