DFT single point calculations for the g3/05 test set
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下载链接：
https://redu.unicamp.br/citation?persistentId=doi:10.25824/redu/NEGKHG
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资源简介：
Single point calculations using DFT for the molecules present in the G3/05 test set. These calculations were used to train AI models to predict the best functional to be used in the determination of heats of formation using DFT.
提供机构：
Repositório de Dados de Pesquisa da Unicamp
创建时间：
2025-08-25
