High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules

The atomistic and molecular simulation environment MedeA (MedeA: Materials Exploration and Design Analysis, version 2.14.6; Material Design, Inc.: Angel Fire, NM, 1998–2014; http://www.materialsdesign.com) in its functionalities and graphical user interface has been enhanced to prepare and submit on the order of 1000 simulations on different structures, and to collect and help in the analysis of the results. We illustrate this with the determination of the accuracy of the semiempirical (SE) package MOPAC2012 (Stewart, J. J. P. MOPAC2012; Stewart Computational Chemistry: Colorado Springs, CO, USA, 2012; http://OpenMOPAC.net) with the PM7 method (Stewart, J. J. P. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and reoptimization of parameters. J. Mol. Model. 2013, 19, 1–32) to compute frequencies of vibration and thermodynamic properties, specifically the zero point energies, ideal gas heat capacity at constant pressure, entropy, and Gibbs free energy,...

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