Mixed-Order Schemes: Molecular Properties from ADC/ISR Calculations

Supporting information for a computational chemistry study on mixed-order schemes. The dataset contains calculated molecular properties, including Oscillator Strengths, Excited State Dipole Moments, and Two-Photon Absorption Strengths. It was authored by Friederike Schneider and last updated on April 22, 2026.

Use Cases

• Benchmarking computational methods for predicting oscillator strengths.
• Analyzing excited-state dipole moments for molecular design.
• Evaluating two-photon absorption strengths for photonics applications.
• Validating mixed-order schemes like ADC/ISR for property calculations.

Strengths

• Data is published under a CC-BY-NC-4.0 license, allowing non-commercial reuse with attribution.
• The dataset is focused on specific, high-level molecular properties relevant for method validation.

Limitations

• The dataset is very small at 176.7 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Friederike Schneider

Collection Method

Likely generated via computational chemistry calculations (ADC/ISR methods).

Time Range

null

Freshness

Last updated 2026-04-22 12:08:05; freshness should be verified.

Geography

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