Retinal Protonated Schiff Base: Benchmark of Excited-State Methods for Optical Properties

Duccio Di Prima published a dataset on 2026-05-26 containing computational benchmark results for the retinal protonated Schiff base chromophore. The data compares vertical excitation energies, oscillator strengths, and two-photon absorption strengths across multiple electronic-structure methods, including ISR-ADC(2), LR/QR-CC2, and TDDFT functionals. The dataset is 17.6 KB in size and is stored in XYZ format.

Use Cases

• Benchmarking the accuracy of cost-effective electronic-structure methods against high-level EOM-EE-CCSD calculations for vertical absorption properties.
• Calibrating range-separated TDDFT functionals for predicting two-photon absorption strengths in chromophores.
• Informing the in silico design of rhodopsin variants by providing reference data on the chromophore's optical response across its configurational space.

Strengths

• Benchmark results are compared against a high-level EOM-EE-CCSD reference method.
• Data covers multiple properties: vertical excitation energies, oscillator strengths, and two-photon absorption transition strengths.
• Analysis includes results from two basis sets: aug-cc-pVDZ and 6–31+G*.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's 17.6 KB size indicates a very limited scope, likely containing results for a small set of molecular configurations.

Provenance

Source

Duccio Di Prima via figshare

Collection Method

Computational benchmarking using quantum chemistry methods.

Freshness

Last updated 2026-05-26 11:04:38; freshness should be verified.