ANI-2x-wB97MD3BJ-def2TZVPP

ANI-2x-wB97MD3BJ-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 wB97M level of theory with D3 and BJ energy corrections, using the def2-TZVPP basis set. Configuration sets are divided by number of atoms per structure. Uncorrected SCF energy values and dipoles are recorded in the metadata.ANI-2x-wB97MD3BJ-def2TZVPP是ANI-2x数据集的一个子集，该子集涵盖了针对含氢（H）、碳（C）、氮（N）、氧（O）、硫（S）、氟（F）及氯（Cl）元素、原子数介于2至63之间的分子结构的密度泛函理论（Density Functional Theory, DFT）计算能量。该ANI-2x子集通过ORCA软件完成计算，采用wB97M理论泛函并结合D3与BJ能量校正方案，同时使用def2-TZVPP基组。配置集按照单个结构的原子数量进行划分。未校正的自洽场（Self-Consistent Field, SCF）能量值与偶极矩均记录于元数据中。