COLL_test
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资源简介：
Test set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections
COLL的测试集。该数据集包含取自不同有机小分子碰撞过程的构型。从这些轨迹中随机选取的14万个快照的能量和力已通过密度泛函理论（DFT）重新计算。这些计算采用revPBE泛函和def2-TZVP基组，并包含D3色散校正。
提供机构：
ColabFit创建时间：
2024-03-28
搜集汇总
背景与挑战
背景概述
COLL_test是来自分子碰撞轨迹的测试集，包含14万个小有机分子碰撞构型，使用revPBE/def2-TZVP+ D3色散校正的密度泛函理论计算了能量和力。
以上内容由遇见数据集搜集并总结生成
