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COMPASS 力场文件
COMPASS force field files
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创建时间:
2025-01-18
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In this work, we performed a comprehensive benchmark study for the ground state of five small- and medium-sized platinum derivatives, PtH, PtCl, [PtCl4]2–, [Pt(NH3)4]2+, and cis-[Pt(NH3)2Cl2], in the
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WibBondIndexData.zip
This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order
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