The dataset of interatomic distances between the atoms, not linked with a covalent bond
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<strong>non-bonded_b3lyp.txt non-bonded_B97-3c.txt non-bonded_PBEh-3c.txt </strong>- the datasets of the atomic pairs, not linked with a covalent bond. Each line in each file has the following format: <em>Element Element </em>0<em> MoleculeId AtomId1 AtomId2</em> Here <em>MoleculeId </em>is the same as identifiers used in the dataset of covalent bond lengths resulting from the first-principle calculations, available at https://doi.org/10.5281/zenodo.2631844 (the underlying optimized molecular geometries are available via this link as well).
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Zenodo创建时间：
2020-01-30
