Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
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下载链接：
https://zenodo.org/record/7544616
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资源简介：
OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / TDZP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters.
Note: The optimization carried out with OPLS4 including both default and custom parameters was carried out using the ffld_server to include virtual site.
创建时间：
2023-08-23
