Gaussian 16 (C01) calculation results for two hydroxycarbene monomers separated by 500 Angstroms, authored by Henry Rzepa of Imperial College London. The data likely contains computed energy values, including a total energy (G) of -228.863056 and individual monomer energies. The dataset is published on paperswithcode under an Open Access (green) license.
Use Cases
- Benchmarking quantum chemistry software against Gaussian 16 calculations (inferred from domain, verify after download)
- Training machine learning models to predict molecular energies (inferred from domain, verify after download)
- Studying the electronic structure of hydroxycarbene monomers (inferred from domain, verify after download)
Strengths
- Published on paperswithcode platform.
- Authored by a researcher from 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
- Henry Rzepa, Imperial College London
- Collection Method
- Gaussian 16 (C01) quantum chemistry calculation