A dataset of quantum chemical calculations for the HCOH molecule, likely formaldehyde. The data includes energy values calculated using the wB97XD functional and Def2-TZVPP basis set, with reported Gibbs free energy and energy difference values. It was published by Henry Rzepa of Imperial College London on the Papers with Code platform under an Open Access license.
Use Cases
- Benchmarking quantum chemistry calculation methods (inferred from domain, verify after download)
- Training ML models to predict molecular energies (inferred from domain, verify after download)
- Validating computational results for small organic molecules (inferred from domain, verify after download)
Strengths
- Published on the Papers with Code platform.
- Associated with a specific author (Henry Rzepa) and organization (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 and dataset size are unknown, which may limit suitability assessment.
Provenance
- Source
- Henry Rzepa, Imperial College London