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

A benchmark dataset of 50 organic triplet reaction mechanisms computed with 45 density functionals. Barrier heights and thermodynamic values are compared to high-level DLPNO–CCSD(T) reference calculations. The dataset was created by William B. Hughes and published on figshare in March 2026.

Use Cases

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

Strengths

• Benchmarks 45 different density functionals on a set of 50 organic reactions.
• Provides reference values from high-level DLPNO–CCSD(T) calculations extrapolated to the complete basis set limit.
• Identifies specific errors as high as 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.
• The dataset is small (354.3 KB), indicating a limited scope of 50 reactions.

Provenance

Source

figshare

Collection Method

Computational calculations performed for a benchmark study.

Freshness

Last updated 2026-03-19 08:04:04; freshness should be verified.