The dataset of covalent bond lengths resulting from the first-principle calculations

Optimized geometries (<strong>geoms_b973c_optimized.tar.gz</strong>, <strong>geoms_pbeh3c_optimized.tar.gz</strong> ), sample MP2 single point input files (<strong>mp2singlePointOnB3lypInputs.tar.gz</strong>) based on initial geometries (B3LYP-optimized as in PubChemQC), JANPA output files (<strong>janpa_b973cGeoms.tar.gz</strong>, <strong>janpa_b3lypGeoms.tar.gz</strong>, <strong>janpa_pbeh3cGeoms.tar.gz</strong> ), and files for the covalent bond lengths dataset: <strong>selected_mols.txt</strong> - identifiers of molecules with method-independent connectivity, unique InChI and selected as being non-aromatic; numbers of lone pairs (LP) CLPOs for atoms ( <strong>LPs_b3lyp</strong>, <strong>LPs_B97-3c</strong>, <strong>LPs_PBEh-3c</strong> ); numbers of bonding (BD) CLPOs for atoms (<strong> BDs_b3lyp</strong>, <strong>BDs_B97-3c</strong>, <strong>BDs_PBEh-3c </strong>); <strong>locBonds_b3lyp.txt</strong> , <strong>locBonds_b97-3c.txt</strong> , <strong>locBonds_pbeh-3c.txt</strong> - the datasets of the bonds not affected by electron delocalization. Each line in each file has the following format: <em>Element Element BondMultiplicity MoleculeId AtomId1 AtomId2</em>