H-bonded hydroxycarbene dimer TS, wB97XD/Def2-TZVPP/SCRF=DCM, G = -228.868548, IRC is a computational chemistry dataset from paperswithcode. The dataset, contributed by Henry Rzepa of Imperial College London, likely contains quantum chemical calculation results for a reaction transition state. The specific data content, such as the number of structures or properties calculated, requires verification after download.
Use Cases
- Benchmarking density functional theory methods for transition state energies (inferred from domain, verify after download)
- Studying hydrogen-bonding interactions in carbene dimers (inferred from domain, verify after download)
- Training machine learning models to predict reaction barrier heights (inferred from domain, verify after download)
Strengths
- Published on paperswithcode, a platform for machine learning-ready datasets.
- Associated with an author from Imperial College London.
- Released under an Open Access (green) license.
Limitations
- Metadata is minimal; actual content requires verification after download.
- Row count, file formats, and column definitions are unknown.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- paperswithcode
- Collection Method
- Likely results from quantum chemical calculations using the wB97XD functional and Def2-TZVPP basis set with a DCM solvent model.