Quantum Chemistry Data for Elementary Chemical Reactions

This dataset contains computational quantum chemistry data for elementary chemical reactions. It includes Q-Chem output files, atom-mapped SMILES strings, activation energies, and enthalpies of formation for 16,452 reactions calculated with the B97-D3/def2-mSVP method and for 12,001 reactions calculated with the ωB97X-D3/def2-TZVP method. The raw data comprises geometry optimization and harmonic vibrational analysis log files for reactants, products, and transition states, with separate archives containing 69,366 B97-D3/def2-mSVP and 24,987 ωB97X-D3/def2-TZVP transition state calculations.

Use Cases

• Benchmarking quantum chemistry methods based on activation energies and enthalpies of formation.
• Training machine learning models for reaction property prediction using atom-mapped SMILES.
• Studying reaction mechanisms and transition state theory using geometry optimization data.
• Analyzing the performance of different density functional theory (DFT) methods (B97-D3 vs. ωB97X-D3).

Strengths

• Contains a large volume of quantum chemical calculations, with over 28,000 total reactions and over 94,000 transition state calculations.
• Provides detailed, raw computational outputs including geometry optimization and vibrational analysis log files.
• Includes atom-mapped SMILES, enabling precise analysis of reaction pathways.

Limitations

• The transition state archives contain many duplicate entries, and the corresponding reactants and products for these states are not known.
• Metadata such as column names, dataset size in bytes, and specific update dates are not provided.
• The dataset's primary use is cautioned by its author due to the presence of duplicate data.

Provenance

Source

Colin A. Grambow, Massachusetts Institute of Technology

Collection Method

Data generated via Q-Chem quantum chemistry software, involving geometry optimization and harmonic vibrational analysis.