MaterialsAtlas Dataset

Unrestricted CCSD(T) Organic Reaction Dataset

Name: Unrestricted CCSD(T) Organic Reaction Dataset
Published: 2026-06-13T19:14:45.744810+00:00
License: See source

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Unrestricted CCSD(T) Organic Reaction Dataset is a research-grade high-level reaction benchmark focused on high-level unrestricted CCSD(T) reaction data for organic chemistry, transition-state benchmarks, and reactive ML model validation. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: Unrestricted CCSD(T) Organic Reaction Dataset. Materials dataset resource. https://figshare.com/search?q=%22Unrestricted%20CCSD%28T%29%20organic%20reaction%20dataset%22

Acknowledgement: Curated by MaterialsAtlas Open Resources from public data portals, official project pages, benchmark suites, repositories, and publication-linked archives.

TypeDataset

DomainQuantum chemistry reaction dataset

LicenseSee source

Contributorsfigshare.com