The dataset of interatomic distances between the atoms, not linked with a covalent bond

<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).`non-bonded_b3lyp.txt`、`non-bonded_B97-3c.txt`、`non-bonded_PBEh-3c.txt` —— 上述文件为非共价键原子对数据集，即未通过共价键相连的原子对集合。每个文件内的每行数据均遵循如下格式：*元素 元素 0 分子ID 原子ID1 原子ID2*。其中，*分子ID* 与已公开的第一性原理计算共价键长度数据集所使用的标识符保持一致，该数据集可通过 https://doi.org/10.5281/zenodo.2631844 获取，同时通过该链接还可获取对应的优化后分子几何结构。