WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets
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资源简介：
This database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules. It includes several chemical properties calculated with a quantum chemical method. Details about the methodology, content, and structure of the datasets are provided in the README file included in this repository.
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Zenodo创建时间：
2022-08-12
