colabfit/ANI-2x-wB97X-def2TZVPP
收藏Hugging Face2025-10-17 更新2025-10-25 收录
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https://hf-mirror.com/datasets/colabfit/ANI-2x-wB97X-def2TZVPP
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资源简介：
ANI-2x-wB97X-def2TZVPP数据集是ANI-2x数据集的一部分，包含了使用DFT计算的2到63个原子的结构的能量，这些结构包含H、C、N、O、S、F和Cl元素。该数据集在ORCA软件中使用wB97X理论和def2TZVPP基组进行计算。构型集根据每个结构的原子数量进行划分。在元数据中记录了偶极矩。
ANI-2x-wB97X-def2TZVPP 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 ORCA at the wB97X level of theory using the def2TZVPP basis set. Configuration sets are divided by number of atoms per structure. Dipoles are recorded in the metadata.
提供机构：
colabfit
