The dataset of covalent bond lengths resulting from the first-principle calculations
Tymofii Yu. Nikolaienko · Zenodo (CERN European Organization for Nuclear Research) · 2019
Optimized geometries (geoms_b973c_optimized.tar.gz, geoms_pbeh3c_optimized.tar.gz ), sample MP2 single point input files (mp2singlePointOnB3lypInputs.tar.gz) based on initial geometries (B3LYP-optimized as in PubChemQC), JANPA output files (janpa_b973cGeoms.tar.gz, janpa_b3lypGeoms.tar.gz, janpa_pbeh3cGeoms.tar.gz ), and files for the covalent bond lengths dataset: selected_mols.txt - identifiers of molecules with method-independent connectivity, unique InChI and selected as being non-aromatic; numbers of lone pairs (LP) CLPOs for atoms ( LPs_b3lyp, LPs_B97-3c, LPs_PBEh-3c ); numbers of bonding (BD) CLPOs for atoms ( BDs_b3lyp, BDs_B97-3c, BDs_PBEh-3c ); locBonds_b3lyp.txt , locBonds_b97-3c.txt , locBonds_pbeh-3c.txt - the datasets of the bonds not affected by electron delocalization. Each line in each file has the following format: Element Element BondMultiplicity MoleculeId AtomId1 AtomId2