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Royal Society of Chemistry, Chemical Science, 19(12), p. 6551-6568, 2021

DOI: 10.1039/d1sc00621e

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Calculation of absolute molecular entropies and heat capacities made simple

Journal article published in 2021 by Philipp Pracht ORCID, Stefan Grimme ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

A novel scheme for the automated calculation of the conformational entropy together with a modified thermostatistical treatment provides entropies with unprecedented accuracy even for large, complicated molecules.