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| Natura: | Recurso digital |
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Zenodo
2025
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| Accesso online: | https://doi.org/10.5281/zenodo.14780577 |
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| _version_ | 1866902127825125376 |
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| author | Miedaner, Peter |
| author_facet | Miedaner, Peter |
| 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> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_14780577 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Molecular Hyperpolarizability Tensors Miedaner, Peter Nonlinear optics hyperpolarizability molecular properties tensor properties <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> |
| title | Molecular Hyperpolarizability Tensors |
| topic | Nonlinear optics hyperpolarizability molecular properties tensor properties |
| url | https://doi.org/10.5281/zenodo.14780577 |