Bond Energies of 45 Noble-Gas Containing Molecules

A database of 45 noble-gas containing molecules provides structures and bond energies calculated using high-level quantum chemistry methods. The structures were calculated by CCSD(T)/aug-cc-pVTZ methods and bond energies were obtained using CCSD(T)/CBS. Many wavefunction-based and density functional theory methods have been benchmarked against these 45 accurate bond energies.

Use Cases

• Benchmarking density functional theory methods based on noble-gas bond energies.
• Evaluating basis set performance for predicting molecular bond energies.
• Comparing the accuracy of doubly hybrid methods against single-level calculations.

Strengths

• Contains 45 accurately calculated molecular structures and bond energies.
• Benchmarks multiple quantum chemistry methods, reporting specific mean unsigned errors (e.g., 1.1-1.9 kcal/mol).
• Uses high-level CCSD(T) calculations as a reference standard.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

National Chung Cheng University

Collection Method

Structures and bond energies calculated using CCSD(T) quantum chemistry methods.