MOESM2 of High-quality and universal empirical atomic charges for chemoinformatics applications
收藏Figshare2017-02-21 更新2026-04-08 收录
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https://springernature.figshare.com/articles/dataset/MOESM2_of_High-quality_and_universal_empirical_atomic_charges_for_chemoinformatics_applications/4675009
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资源简介：
Additional file 2: EEM parameters. Values of EEM parameter sets for these six charge calculation approaches (i.e. B3LYP/6-311G/MPA,B3LYP/6-311G/NPA, B3LYP/6-311G/AIM, HF/6-311G/MPA, HF/6-311G/NPA, and HF/6-311G/AIM). These EEM parameter sets are in a format which can be used as an input file for EEM SOLVER.
提供机构：
Tomáš Raček; Aleš Křenek; Tomáš Bouchal
创建时间：
2017-02-21
