TRIP50: Benchmark Data for Density Functional Theory on Triplet Reaction Mechanisms

The TRIP50 dataset contains barrier heights and thermodynamic values computed for 50 organic triplet state reactions. It benchmarks 45 density functionals against high-level DLPNO–CCSD(T) calculations extrapolated to the complete basis set limit. William B. Hughes published this dataset on figshare in March 2026.

Use Cases

• Benchmarking density functional performance based on barrier heights and thermodynamic values for triplet reactions.
• Identifying and correcting non-Aufbau SCF convergence errors in triplet state calculations.
• Selecting optimal functionals for modeling triplet reaction mechanisms based on accuracy and computational efficiency comparisons.
• Evaluating the performance of range-separated hybrid functionals compared to non-range-separated versions.

Strengths

• Benchmarks 45 density functionals against high-level reference calculations.
• Focuses on 50 organic triplet state reactions, providing a specific test set.
• Identifies and proposes solutions for a specific computational error (non-Aufbau convergence) with quantified impact (errors up to 26.4 kcal/mol).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small (354.1 KB), indicating a limited scope of reactions.

Provenance

Source

figshare

Collection Method

Computational chemistry calculations performed by the author.

Freshness

Last updated 2026-03-19 08:04:03