AISD HOMO-LUMO
收藏DataCite Commons2023-11-23 更新2025-04-09 收录
下载链接：
https://www.osti.gov/servlets/purl/1869409/
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资源简介：
Molecules with HOMO-LUMO gap calculated using DFTB. The molecules are a subset of a dataset generated for previous work (https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1), which augmented the Enamine REAL database (https://enamine.net/). Molecules may be available for purchase through Enamine.
提供机构：
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
创建时间：
2022-05-26
