MLXDM test set data
收藏NIAID Data Ecosystem2026-03-14 收录
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资源简介：
H5DF data file for neutral CNOH intermolecular complexes from the DES370K dataset calculated using PBE0/aug-cc-pVTZ. DFT electronic energies, gradients, and XDM coefficients are included for the complex and fragment structures. The coordinates were calculated for the structures reported in: Donchev, A.G., Taube, A.G., Decolvenaere, E. et al. Quantum chemical benchmark databases of gold-standard dimer interaction energies. Sci Data 8, 55 (2021). https://doi.org/10.1038/s41597-021-00833-x
创建时间：
2023-03-06
