ANI-2x-wB97MD3BJ-def2TZVPP
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
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https://materials.colabfit.org/id/DS_yxeu6us2i6dh_0
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资源简介：
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.
提供机构：
ColabFit
创建时间：
2024-03-28
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