colabfit/ANI-2x-wB97X-631Gd

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.