DFTB based models of gas molecules adsorbed in functionalized carbophenes
收藏Mendeley Data2023-01-01 更新2026-04-09 收录
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https://data.mendeley.com/datasets/bxkbbs2553/1
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资源简介：
Molecular data of functionalized carbophenes, gas molecules, and gas molecules adsorbed by functionalized carbophenes. All data was produced using density functional tight-binding theory. The data is divided into three text files, each containing the data in the edn extensible data format. A fourth file contains an example job script used for creating a DFTB+ input file and running the code on the Mana cluster at the University of Hawaiʻi at Mānoa.
提供机构：
University of Hawaii at Manoa; University of Hawaii Maui College; Universidade Estadual Paulista; University of Ottawa
创建时间：
2023-01-01
