Molecular Hyperpolarizability Tensors
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资源简介：
Around 12,000 atomic structures from the QM9 dataset were used as input to density functional theory calculations of hyperpolarizability tensors, at the B3LYP/6-31G(d) level of theory. Data is structured in a extended .xyz (extxyz) format, and can be loaded easily using the Atomic Simulation Evironment (ASE) library.
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Zenodo创建时间：
2025-01-31
