Hydroxycarbene Dimer Transition State Calculations

A computational chemistry dataset from Imperial College London, authored by Henry Rzepa. It likely contains quantum chemical calculation results for a hydrogen-bonded hydroxycarbene dimer transition state, performed using the wB97XD functional and Def2-TZVPP basis set with a DCM solvent model. The reported Gibbs free energy is -228.868602 Hartree.

Use Cases

• Benchmarking quantum chemistry methods for transition state energies (inferred from domain, verify after download)
• Training machine learning models on small-molecule reaction energetics (inferred from domain, verify after download)
• Studying hydrogen bonding interactions in carbene dimers (inferred from domain, verify after download)

Strengths

• Published on paperswithcode.
• Associated with a specific author (Henry Rzepa) and organization (Imperial College London).
• Uses a specific 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 file format are unknown, which may limit suitability assessment.

Provenance

Source

Imperial College London

Collection Method

Likely generated via quantum chemical calculations.