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[\n                    <jats:italic>Chem. Sci<\/jats:italic>\n                    .\n                    <jats:bold>2021<\/jats:bold>\n                    ,\n                    <jats:italic>12<\/jats:italic>\n                    (19), 6551] The GFN1\u2010 and GFN2\u2010xTB methods complement each other in the identification of the most stable conformer. The GFN\u2010FF performs worse due to fundamental differences between the force field and the density functional theory (DFT) potential energy surfaces. Conformational entropies (S\n                    <jats:sub>conf<\/jats:sub>\n                    ) from the systematic search as well as from the standard CREST entropy mode calculations with the single\u2010point Hessian (SPH) deactivated are in reasonable agreement with their molecular dynamics counterparts that account for torsional correlation [\n                    <jats:italic>J. Chem. Theory Comput<\/jats:italic>\n                    .\n                    <jats:bold>2022<\/jats:bold>\n                    ,\n                    <jats:italic>18<\/jats:italic>\n                    , 7166\u20137178]. The CREST entropy mode evaluations on the DFT\u2010refined geometries using the activated SPH routine yield too large S\n                    <jats:sub>conf<\/jats:sub>\n                    values for some species due to the overestimation of the Boltzmann entropy averaging () contribution.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70520","type":"journal-article","created":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T08:26:09Z","timestamp":1791966369000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Entropies of Conformationally Flexible, Gas\u2010Phase Forms of Clinical Drugs: A Black\u2010Box Approach Versus Systematic Sampling"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-5503-9873","authenticated-orcid":false,"given":"Andrey D.","family":"Moshchenkov","sequence":"first","affiliation":[{"name":"N.N. 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