C2pTiS5 is a dataset of computational chemistry calculations published by Henry Rzepa of Imperial College London on Papers with Code. It likely contains calculated Gibbs free energy values for titanium-based chemical species, including Cp2TiCl2. The dataset is released under an Open Access license.
Use Cases
- Benchmarking density functional theory (DFT) calculations against known molecular energies (inferred from domain, verify after download)
- Training machine learning models to predict thermodynamic stability of transition metal complexes (inferred from domain, verify after download)
- Studying reaction pathways involving titanium catalysts by comparing intermediate energies (inferred from domain, verify after download)
Strengths
- Published on Papers with Code, a platform for machine learning research.
- Authored by a researcher from Imperial College London.
- Released under an Open Access 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 format are unknown, which may limit suitability assessment.
Provenance
- Source
- Papers with Code