ORCA 6.1 calculations for the molecule cyclo[48]carbon, designated as 'Molecule of the Year 2025'. The dataset likely contains computational results from quantum chemistry software, authored by Henry Rzepa of Imperial College London. The license is Open Access (green).
Use Cases
- Benchmarking quantum chemistry methods for large carbon rings (inferred from domain, verify after download)
- Analyzing bond-length alternation patterns in cyclic carbon molecules (inferred from domain, verify after download)
- Simulating and validating Raman activity spectra for novel nanostructures (inferred from domain, verify after download)
Strengths
- Published on paperswithcode, a platform for machine learning research.
- 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 and file size are unknown, which may limit suitability assessment.
Provenance
- Source
- paperswithcode
- Collection Method
- Computational results from ORCA 6.1 quantum chemistry software.