CIM-DHDF Benchmark Data for Large Molecular Systems

Benchmark calculations for a cluster-in-molecule double-hybrid density functional approach (CIM-DHDF) developed to enable efficient calculations for large molecular systems. The dataset likely contains statistical error metrics from performance tests, including reaction barrier heights for 6 large hydrogen-transfer reactions containing up to 1443 atoms. The data was uploaded by Zhigang Ni to figshare on 2026-05-05.

Use Cases

• Benchmarking computational efficiency of local correlation frameworks based on PT2 energy recovery metrics
• Comparing accuracy of double-hybrid versus conventional hybrid functionals based on mean and maximum unsigned errors (MUEs and MaxUEs)
• Evaluating reaction barrier height predictions for large hydrogen-transfer reactions based on reference DLPNO-CCSD(T) calculations

Strengths

• Benchmark results show the method recovers more than 99.9% of PT2 correlation energies across different basis sets
• Performance demonstrated on systems containing up to 1443 atoms, indicating scalability

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 very small (161.4 KB), suggesting limited scope

Provenance

Source

figshare

Collection Method

Likely contains computational benchmark results from the described research.

Freshness

Last updated 2026-05-05 05:04:02; freshness should be verified