TRIP50: Benchmark Data for Triplet State Reaction Mechanisms

William B. Hughes published a benchmark dataset for density functional theory applied to triplet state reactivity in March 2026. The TRIP50 dataset contains computed barrier heights and thermodynamic values for 50 organic reactions, evaluated using 45 functionals against high-level DLPNO–CCSD(T) reference calculations. The study also addresses common convergence errors in triplet SCF calculations.

Use Cases

• Benchmarking density functional performance based on computed barrier heights and thermodynamic values
• Evaluating convergence strategies for triplet SCF calculations based on the described non-Aufbau solutions
• Selecting optimal functionals for triplet state modeling based on the recommended ωM06, ωB97M, M06–2X, and M05–2X
• Studying the impact of range-separated hybrid functionals on triplet reaction mechanism accuracy

Strengths

• Benchmark includes 50 organic reactions, providing a substantial test set
• Evaluates 45 density functionals, offering a broad comparison
• Reference values are high-level DLPNO–CCSD(T) calculations extrapolated to the complete basis set limit
• Identifies specific errors up to 26.4 kcal/mol and proposes solutions

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• Dataset size is 92.5 KB, indicating a limited scope

Provenance

Source

figshare

Collection Method

Computational chemistry calculations performed by the author

Freshness

Last updated 2026-03-19 08:04:05