RDB7: High Accuracy Barrier Heights and Rate Coefficients for Chemical Reactions

A diverse reaction database (RDB7) with transition states containing up to 7 heavy atoms, published in 2022. The dataset contains atom-mapped SMILES, barrier heights, reaction enthalpies, and rate coefficients for thousands of reactions, calculated using quantum chemistry methods. It was created by researchers at the Massachusetts Institute of Technology and includes raw computational output files.

Use Cases

• Training machine learning models for reaction property prediction based on atom-mapped SMILES strings.
• Benchmarking quantum chemistry methods for accuracy in calculating barrier heights and enthalpies.
• Developing and validating automated reaction mechanism generators (e.g., RMG) using the provided reaction family classifications.
• Fitting and evaluating bond additivity corrections for computational thermochemistry based on the provided correction data.

Strengths

• Contains data for 16,302 reactions at the B97-D3/def2-mSVP level of theory and 11,926 reactions at the ωB97X-D3/def2-TZVP level.
• Includes high-level CCSD(T)-F12 calculations for 11,926 reactions and a validation set of 15 reactions.
• Provides raw computational log files for reactants, transition states, and products, enabling detailed analysis.
• Lists transition state theory rate constants and fitted Arrhenius parameters for rigid reactions.

Limitations

• Row count and column-level documentation are unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.
• Data may reflect bias inherent to the specific reaction types and computational methods selected by the authors.

Provenance

Source

Zenodo repository associated with the paper 'High Accuracy Barrier Heights, Enthalpies, and Rate Coefficients for Chemical Reactions'.

Collection Method

Data generated via quantum chemical calculations (Q-Chem, MOLPRO) and transition state theory.