Subset of 2-to-9 atomic-molecules
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https://figshare.com/articles/Subset_of_2-to-9_atomic-molecules/8246129
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资源简介：
Molecular structures optimized at MP2(full)/Def2-TZVPP level.<br><br>Please, cite the original publication ("The dataset of covalent bond lengths resulting from the first-principle calculations", by T.Yu. Nikolaienko, V. S. Chuiko, L.A. Bulavin; Computational and Theoretical Chemistry, 2019, DOI: 10.1016/j.comptc.2019.112508 ) if any data from this dataset is used.<br>
提供机构：
figshare
创建时间：
2019-06-08
