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For all structures, vibrational frequencies were evaluated. Coupled-cluster single-point calculations including single, double, and perturbative triple substitutions with an explicit dependence on the interelectronic distance, CCSD(T)-F12, were performed using the incremental scheme accounting for up to third-order interactions between the monomers, applying correlation-consistent basis sets of polarized double- and triple-\u03b6 quality especially optimized for F12 calculations. The structures obtained with the B3LYP+D3+BJ approach were found to have a higher stability than those of three sets published previously in the literature, which are based on pairwise additive potentials or density-functional calculations corrected for dispersion interactions by atom-centered potentials. By means of extrapolation, the heat of vaporization was estimated as 6.87 \u00b1 0.16 kJ\/mol and 6.97 \u00b1 0.19 kJ\/mol at the B3LYP+D3+BJ and CCSD(T)-F12 levels, respectively (exp. 8.19 kJ\/mol). The rotation of CH4 monomers was studied at the B3LYP+D3+BJ and CCSD(T)-F12 level and was found to have barriers of only about 1.2\u20131.5 and 3.2\u20133.7 kJ\/mol for monomers at the surface and in the center of a (CH4)30 cluster, respectively. The incremental CCSD(T)-F12 calculations exhibit a scaling better than O(n2) for clusters up to (CH4)40 comprising 5000 contracted basis functions, whereas simulations for larger clusters exhibit a linear size dependence.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c05287","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T15:08:15Z","timestamp":1790089695000},"page":"7966-7977","source":"Crossref","is-referenced-by-count":0,"title":["Investigation of\nMedium-Sized Methane Clusters with\nQuantum Chemical First-Principles and\n                    <i>Ab Initio<\/i>\n                    Calculations"],"prefix":"10.1021","volume":"130","author":[{"given":"Xiaoyan","family":"Cao","sequence":"first","affiliation":[{"name":"College of Chemistry, Beijing Normal University , , Xinjiekouwaidajie 19 , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0538-0837","authenticated-orcid":true,"given":"Michael","family":"Dolg","sequence":"additional","affiliation":[{"name":"College of Chemistry, Beijing Normal University , , Xinjiekouwaidajie 19 , ,","place":["Beijing, China, 100875"]},{"name":"Universita\u0308t zu Ko\u0308ln , , Greinstr. 4 , ,","place":["Ko\u0308ln, Germany, D-50939"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,22]]},"reference":[{"key":"2026100809065686200_cit1","doi-asserted-by":"publisher","first-page":"1873","DOI":"10.5194\/essd-17-1873-2025","article-title":"Global methane budget 2000\u20132020","volume":"17","author":"Saunois","year":"2025","journal-title":"Earth Syst. 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