ANI-2x-B973c-def2mTZVP
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
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https://materials.colabfit.org/id/DS_gjr8gi1tb8wh_0
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资源简介：
ANI-2x-B973c-def2mTZVP 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 B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections and dipoles are recorded in the metadata.
提供机构：
ColabFit
创建时间：
2024-03-28
