73 transition states for a trans geometry N-epimerization reaction, calculated using Gaussian 16. The dataset includes energy values such as Gibbs free energy (G) and reaction energy (DG), and references an IRC mirror image. It was authored by Henry Rzepa of Imperial College London and published on paperswithcode.
Use Cases
- Modeling the energy profile of an N-epimerization reaction (inferred from domain, verify after download)
- Benchmarking quantum chemistry software on transition state calculations (inferred from domain, verify after download)
- Studying the properties of reaction pathways and mirror-image relationships (inferred from domain, verify after download)
Strengths
- Published on paperswithcode.
- Author affiliation is 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 and file format are unknown, which may limit suitability assessment.
Provenance
- Source
- Henry Rzepa, Imperial College London
- Collection Method
- Gaussian 16 (C01) calculation