Single-Reference Method Performance for High-Symmetry Systems

A dataset likely containing computational results from electronic structure calculations for atoms and molecules. The data was created by Shun Li and last updated on March 17, 2026. It assesses the performance of methods like MP2, CCSD, CCSD(T), and DFT using complex molecular orbitals for specific multireference states.

Use Cases

• Benchmarking the accuracy of coupled-cluster methods (CCSD, CCSD(T)) based on results for low-spin states of p- and d-block atoms.
• Evaluating density functional theory (DFT) performance based on tests with selected exchange-correlation functionals for transition-metal diatomic molecules.
• Comparing single-determinant versus multideterminant wave function approaches based on calculations for systems with real two-dimensional irreducible representations.

Strengths

• Data is licensed under CC-BY-NC-4.0, allowing for non-commercial sharing and adaptation.
• The description specifies the computational methods assessed: MP2, CCSD, CCSD(T), and DFT.
• The dataset is small (2.0 KB), facilitating quick download and inspection.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The description is technical but does not specify the exact numerical results or data structure.

Provenance

Source

figshare

Collection Method

Likely contains results from computational quantum chemistry calculations.

Freshness

Last updated 2026-03-17 18:49:48; freshness should be verified.