rMD17
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
下载链接：
https://materials.colabfit.org/id/DS_8rafgy0ly6bt_0
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资源简介：
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements.
提供机构：
ColabFit
创建时间：
2024-03-28
