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

Title
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
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 59, Issue 10, Pages 3136-3143
Publisher
American Chemical Society (ACS)
Online
2014-06-04
DOI
10.1021/je500201y

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