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First\u2010principles calculations coupled with the quasi\u2010harmonic approximation for crystals and with the conformation mixing model for the ideal gas are used to explain this phenomenon from the theoretical point of view. Crystals of the odd and even alkane\u2010\u03b1,\u03c9\u2010diamines distinctly differ in their packing motifs. However, first\u2010principles calculations indicate that it is a delicate interplay of the cohesive forces, phonons, molecular vibrations and conformational equilibrium which governs the odd\u2010even pattern of the sublimation enthalpies within the homologous series. High molecular flexibility of the alkane\u2010\u03b1,\u03c9\u2010diamines predetermines higher sensitivity of the computational model to the quality of the optimized geometries and relative conformational energies. Performance of high\u2010throughput computational methods, such as the density functional tight binding (DFTB, GFN2\u2010xTB) and the explicitly correlated dispersion\u2010corrected <jats:bold>M\u00f8ller<\/jats:bold><jats:italic>\u2010<\/jats:italic><jats:bold>Plesset<\/jats:bold> perturbative method (MP2C\u2010F12), are benchmarked against the consistent state\u2010of\u2010the\u2010art calculations of conformational energies and interaction energies, respectively.<\/jats:p>","DOI":"10.1002\/cphc.202000108","type":"journal-article","created":{"date-parts":[[2020,4,3]],"date-time":"2020-04-03T16:05:40Z","timestamp":1585929940000},"page":"1184-1194","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Sublimation Properties of \u03b1,\u03c9\u2010Diamines Revisited from First\u2010Principles Calculations"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1498-6715","authenticated-orcid":false,"given":"Ctirad","family":"\u010cervinka","sequence":"first","affiliation":[{"name":"Department of Physical Chemistry University of Chemistry and Technology Prague  Technick\u00e1 5 166 28 Prague 6 Czech Republic"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2839-8546","authenticated-orcid":false,"given":"Vojt\u011bch","family":"\u0160tejfa","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry University of Chemistry and Technology Prague  Technick\u00e1 5 166 28 Prague 6 Czech Republic"}]}],"member":"311","published-online":{"date-parts":[[2020,5,12]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00726-009-0396-7"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.2174\/1570179413666160831112159"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.progpolymsci.2012.02.005"},{"key":"e_1_2_7_4_1","doi-asserted-by":"crossref","unstructured":"K. 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