A computational chemistry dataset from paperswithcode. It contains quantum chemical calculation results for an H-bonded hydroxycarbene dimer (FCOH), performed at the wB97XD/Def2-TZVPP level of theory with a DCM solvent model. The data includes electronic energy (G = -427.486516), symmetry-constrained energy (C2h symmetry G = -427.485832), and relative energy (DG = -3.95), authored by Henry Rzepa of Imperial College London.
Use Cases
- Benchmarking density functional theory methods for non-covalent interactions (inferred from domain, verify after download)
- Training machine learning potentials for small organic molecules (inferred from domain, verify after download)
- Studying the stability and properties of carbene dimers (inferred from domain, verify after download)
Strengths
- Published on paperswithcode.
- Associated with a specific author (Henry Rzepa) and organization (Imperial College London).
- License is specified as 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, file formats, and last update date are unknown.
Provenance
- Source
- Imperial College London
- Collection Method
- Likely contains results from quantum chemical calculations performed with Gaussian or similar software.