Name: BenchmarkSet1500 aggregated AI Ready Dataset Description: High-Accuracy Excited-State Reference Benchmark Dataset for Organic Semiconductors. The BenchmarkSet1500 resource theme provides a dataset of multireference excited states for 1500 small organic semiconductors, alongside a Python-based workflow used to generate the associated high-level excited-state calculations. It is designed for researchers in organic electronics and data-driven chemistry who require reliable and reproducible excited-state data, as well as those developing machine learning models or screening pipelines. By combining standardised computational workflows with multi-level electronic structure methods (TD-DFT, CASSCF, NEVPT2), the resource enables reproducible data generation and delivers an AI-ready dataset suitable for structure-property analysis, direct quantum chemistry method comparison, and molecular design. Type: Dataset Date published: 2026-04-17T00:00:00Z Version: 1.0.0 License: CC-BY-4.0 (https://spdx.org/licenses/CC-BY-4.0.html) Keywords: None Main entity: BenchmarkSet1500.csv About: None
| Location | File | Format | Description | |---|---|---|---| | / | BenchmarkSet1500.csv | text/csv | Multireference excited-state data file which contains aggregated data for organic semiconductors. Each row corresponds to a single molecule. Columns include molecular identifiers (CCDC ID, SMILES, InChI, formula, number of atoms, CCDC URL, DOI) and SA-CASSCF and NEVPT2 computed excited-state energies (S1, S2, T1, T2) and oscillator strengths (f1, f2). |