Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases
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下载链接：
https://archive.materialscloud.org/doi/10.24435/materialscloud:2019.0002/v3
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资源简介：
Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory (B3LYP/d-aug-cc-pVDZ, SCAN0/d-aug-cc-pVDZ, and B3LYP/d-aug-cc-pVTZ) for the 7,211 molecules in the QM7b database and the 52 molecules in the AlphaML showcase database.
提供机构：
Materials Cloud
创建时间：
2019-08-19
