COLL_validation
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
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https://materials.colabfit.org/id/DS_1y25o4zvyfm0_0
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资源简介：
Validation 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
提供机构：
ColabFit
创建时间：
2024-03-28
