Triple-H Methanol: Molecular Energy Calculations with MN15L+G(d,p)/Lanl2dz

Triple-H with methanol presents computational chemistry data from a specific quantum chemical calculation. Published by Henry Rzepa of Imperial College London on Papers with Code, the dataset likely contains molecular energies and properties. The title indicates the use of the MN15L+G(d,p) functional and Lanl2dz basis set with a solvent model for methanol.

Use Cases

• Benchmarking density functional theory (DFT) methods for solvated systems (inferred from domain, verify after download)
• Training machine learning models to predict molecular energies or reaction barriers (inferred from domain, verify after download)
• Validating solvent model implementations in computational chemistry software (inferred from domain, verify after download)

Strengths

• Published on Papers with Code, a platform for machine learning research artifacts.
• Authored by a researcher from Imperial College London, suggesting an academic origin.
• Specifies a precise computational method (MN15L+G(d,p)/Lanl2dz) and solvent model (SCRF=methanol).

Limitations

• Metadata is minimal; actual content requires verification after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count, file format, and sample data are unknown, which may limit suitability assessment.

Provenance

Source

Imperial College London

Collection Method

Likely generated via quantum chemical computation using Gaussian or similar software.