A dataset from Imperial College London authored by Henry Rzepa. It likely contains quantum chemical calculation results for a reaction pathway, inferred from the title referencing FCOH, wB97XD/Def2-TZVPP/SCRF=DCM, and IRC-separated reactants. The specific data volume, time range, and full column structure are unknown.
Use Cases
- Benchmarking density functional theory (DFT) methods on reaction energies (inferred from domain, verify after download)
- Training machine learning models to predict molecular properties from quantum descriptors (inferred from domain, verify after download)
- Studying reaction mechanisms and transition states (inferred from domain, verify after download)
Strengths
- Published on paperswithcode.
- Authored by a researcher at 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, file formats, and last update date are unknown.
Provenance
- Source
- Imperial College London