Quantum Chemical Analysis of Azole Heterocycles (Part 1): Ground-State Geometry Optimization with B3LYP Functional

Quantum Chemical Analysis of Azole Heterocycles (Part 1): Ground-State Geometry Optimization with B3LYP Functional This dataset contains quantum chemical calculation files for a sequence of azole heterocycles. Ground-state geometries were calculated for molecules containing two nitrogen atoms (imidazole (1-a), pyrazole (2-a)), three nitrogen atoms (1,2,4-triazole (2-b)), four nitrogen atoms (1H-tetrazole (1-b), 1H-1,2,4-triazol-3-amine (2-c)), and five nitrogen atoms (1H-tetrazol-5-amine (1-c)). All quantum chemical calculations were performed using the Gaussian 16 software package. Initial molecular structures were built using the Avogadro molecular editor. Calculations of molecular geometries for the ground state were carried out within the Density Functional Theory (DFT) framework using the B3LYP functional combined with the 6-311G basis set, including various combinations of polarization and diffuse functions.