A quantum chemistry dataset from paperswithcode, authored by Henry Rzepa of Imperial College London. It contains computational results for a hydrogen-bonded hydroxycarbene dimer (FCOH) molecule. The specific energy value suggests the data likely contains molecular coordinates, energies, and other quantum chemical properties calculated using the wB97XD functional and Def2-TZVPP basis set.
Use Cases
- Benchmarking density functional theory (DFT) methods for non-covalent interactions (inferred from domain, verify after download)
- Training machine learning potentials for organic molecular systems (inferred from domain, verify after download)
- Studying hydrogen bonding and dimerization energies in small organic molecules (inferred from domain, verify after download)
Strengths
- Published on paperswithcode under an Open Access (green) license.
- Associated with a specific author (Henry Rzepa) and organization (Imperial College London).
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
- Collection Method
- Computational quantum chemistry calculation using wB97XD/Def2-TZVPP/SCRF=DCM.