遇见数据集

DLPNO correlation-energy data generated using PLGrid infrastructure

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Zenodo2026-06-10 更新2026-06-12 收录
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This dataset contains curated finite-basis correlation-energy data generated in quantum-chemical calculations performed using the PLGrid infrastructure. The archive contains CEPB molecular data in the aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets, together with cc-pVTZ dissociation-curve data for selected molecules. The data include canonical and DLPNO correlation energies, DLPNO timings, calculation settings, and direct finite-basis energy differences derived from the tabulated quantities. The files are provided in both wide and long CSV formats to support direct inspection, reuse, plotting, and statistical analysis.

提供机构:
Zenodo
创建时间:
2026-06-10
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