A dataset from a paper published in ACS Nano (DOI: 10.1021/acsnano.4c14100) by Henry S. Rzepa of Imperial College London. It likely contains computational chemistry data, including NMR chemical shift values such as a 13C shift of 85.1 ppm. The dataset is available via paperswithcode under an Open Access license.
Use Cases
- Benchmarking computational methods for NMR chemical shift prediction (inferred from domain, verify after download)
- Training machine learning models on quantum chemistry calculation outputs (inferred from domain, verify after download)
- Correlating molecular structure with spectroscopic properties (inferred from domain, verify after download)
Strengths
- Published in ACS Nano (DOI: 10.1021/acsnano.4c14100)
- Authored by a researcher from Imperial College London
- Available 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
- paperswithcode