colabfit/ANI-2x-wB97X-631Gd
收藏Hugging Face2025-11-18 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/ANI-2x-wB97X-631Gd
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资源简介：
ANI-2x-wB97X-631Gd是一个包含2到63个原子的结构，含有H、C、N、O、S、F和Cl元素的DFT计算能量的数据集。该数据集是在Gaussian 09软件中使用wB97X理论和6-31G(d)基组计算的。配置集根据每个结构的原子数进行划分。
ANI-2x-wB97X-631Gd is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in Gaussian 09 at the wB97X level of theory using the 6-31G(d) basis set. Configuration sets are divided by number of atoms per structure.
提供机构：
colabfit
