A computational chemistry dataset from paperswithcode, authored by Henry Rzepa of Imperial College London. The dataset likely contains data related to the intrinsic reaction coordinate (IRC) of a hydrogen-bonded hydroxycarbene dimer (FCOH), calculated using the wB97XD functional and Def2-TZVPP basis set with a DCM solvent model. The specific temporal coverage and data volume are unknown.
Use Cases
- Analyzing the reaction pathway and transition states of hydrogen-bonded dimers (inferred from domain, verify after download)
- Benchmarking quantum chemistry methods for predicting IRC profiles (inferred from domain, verify after download)
- Training ML models to predict molecular interaction energies along reaction coordinates (inferred from domain, verify after download)
Strengths
- Published on paperswithcode.
- 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 format are unknown, which may limit suitability assessment.
Provenance
- Source
- paperswithcode
- Collection Method
- Computational simulation using quantum chemistry methods.