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| Format: | Recurso digital |
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Zenodo
2025
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| Online Access: | https://doi.org/10.5281/zenodo.14780577 |
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Table of Contents:
- <p>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.</p>