Calculation of absolute molecular entropies and heat capacities made simple
Philipp Pracht, Stefan Grimme
Abstract
. Comprehensive tests indicate a relatively strong variation of the conformational entropy on the underlying level of theory for typical drug molecules, inferring the complex potential energy surfaces as the main source of error. Furthermore, we show some application examples for the calculation of free energy differences in typical chemical reactions.
Topics & Concepts
Simple (philosophy)Absolute (philosophy)Absolute zeroThermodynamicsMathematicsChemistryPhysicsPhilosophyEpistemologyChemical Thermodynamics and Molecular StructureAdvanced Thermodynamics and Statistical Mechanicsthermodynamics and calorimetric analyses