WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets
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https://zenodo.org/record/7032334
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资源简介：
The WS22 database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules with varying sizes and complexity. It includes several chemical properties calculated with a quantum chemical (QM) method. Complementary to the structured datasets, this repository also provides the molecular geometries for the equilibrium structures together with the corresponding output of the QM frequency calculations. Details about the methodology, content, and structure of the WS22 datasets are provided in the README file included in this repository.
提供机构：
Zenodo
创建时间：
2022-08-29
