The dataset of interatomic distances between the atoms, not linked with a covalent bond
Tymofii Yu. Nikolaienko · Figshare · 2020
non-bonded_b3lyp.txt non-bonded_B97-3c.txt non-bonded_PBEh-3c.txt - the datasets of the atomic pairs, not linked with a covalent bond. Each line in each file has the following format: Element Element 0 MoleculeId AtomId1 AtomId2 Here MoleculeId 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).