H-Bonded Hydroxycarbene Dimer FCOH Quantum Chemistry Data

A dataset from paperswithcode containing quantum chemistry calculation results for a hydrogen-bonded hydroxycarbene dimer, FCOH. The data likely includes computed energy values, such as the reactant dimer Gibbs free energy of -427.484269 Hartree, obtained using the wB97XD functional and Def2-TZVPP basis set with a DCM solvent model. It was contributed by Henry Rzepa of Imperial College London.

Use Cases

• Benchmarking quantum chemistry methods for predicting dimer interaction energies (inferred from domain, verify after download)
• Training machine learning potentials for organic molecular systems (inferred from domain, verify after download)

Strengths

• Published on paperswithcode, a platform for sharing research artifacts.
• Includes a specific computed Gibbs free energy value: -427.484269 Hartree.
• Specifies the computational method: wB97XD/Def2-TZVPP/SCRF=DCM.

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 full data structure are unknown, which may limit suitability assessment.

Provenance

Source

Imperial College London

Collection Method

Likely generated via quantum chemistry software calculations.