WS22_sma
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
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https://materials.colabfit.org/id/DS_jz8yny1m7xer_0
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资源简介：
Configurations of sma from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
提供机构：
ColabFit
创建时间：
2024-03-28
