Optimization output files
Rinsha Cholasseri, Susmita De · Zenodo (CERN European Organization for Nuclear Research) · 2023
Output file containing input data and the results of optimization of LAB-TEA at the B3LYP/6-31+G(d) level of theory using Gaussian 09 program package. The resulting optimized structure is then used as the starting geometry for generating parameters for the LAB-TEA molecule.