Henry Rzepa of Imperial College London published a dataset of quantum chemical calculations for a hydrogen-bonded hydroxycarbene dimer transition state. The data includes Gibbs free energy values calculated at 298 Kelvin and 20 Kelvin using the wB97XD functional and Def2-TZVPP basis set with a DCM solvent model. The dataset is available via paperswithcode under an Open Access (green) license.
Use Cases
- Benchmarking DFT methods for organic reaction pathways (inferred from domain, verify after download)
- Training ML models to predict transition state energies (inferred from domain, verify after download)
- Studying solvent effects on hydrogen-bonded systems (inferred from domain, verify after download)
Strengths
- Published on paperswithcode.
- Author affiliation is Imperial College London.
- License is Open Access (green).
Limitations
- Metadata is minimal; actual content requires verification after download.
- Column-level documentation is absent; field semantics must be inferred after download.
Provenance
- Source
- Henry Rzepa, Imperial College London
- Collection Method
- Quantum chemical calculation using wB97XD/Def2-TZVPP/SCRF=DCM.