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
Year: 2014
Type: article
DOI: 10.1021/je500201y
Authors: Xavier Rozanska, James J. P. Stewart, Philippe Ungerer, Benoit Leblanc, Clive Freeman, Paul Saxe, Erich Wimmer
Institution: Materials Design (France)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: closed
Funder: Agence Nationale de la Recherche
Award: G891762862
OpenAlex ID: W2314814236
