Concordant Mode Approach (CMA): Benchmark Frequencies for 17 Noncovalent Complexes

A 38.0 KB dataset published by Laura N. Olive Dornshuld on figshare in April 2026. It contains benchmark vibrational frequencies for 17 prototypical loosely bound complexes, computed using high-level quantum chemical methods. The data serves as a test for the Concordant Mode Approach (CMA) methodology for intermolecular vibrations.

Use Cases

• Benchmarking quantum chemistry methods for vibrational frequency calculations based on the provided 435 benchmark frequencies.
• Testing the performance of the Concordant Mode Approach (CMA) for intermolecular vibrations based on the described Level A and Level B results.
• Analyzing vibrational modes in hydrogen-bonded, dispersion, and mixed-character complexes based on the dataset's composition.
• Evaluating error metrics like mean absolute error (MAE) and standard deviation (σ) for computational methods based on the reported statistics.

Strengths

• Provides 435 benchmark frequencies for 17 prototypical complexes, offering a specific test set.
• Reports precise error metrics, including a mean absolute error (MAE) of 0.08 cm⁻¹ for the CMA-2A scheme.
• Includes results for a specific subset of 106 interfragment frequencies with reported MAE and σ.

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 (38.0 KB), indicating a limited scope focused on benchmark values.

Provenance

Source

figshare

Collection Method

Computations performed with CCSD(T) and MP2 quantum chemical theories on selected molecular complexes.

Time Range

Benchmark data generation date is not specified.

Freshness

Last updated 2026-04-13 17:36:40; freshness should be verified.

Geography

Not applicable; computational chemistry data.