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M.Bickelhaupt ,  PyFrag 2019 ,  Vrije Universiteit Amsterdam ,  The Netherlands ,  2019"},{"key":"D6SC01846G\/cit23\/1","doi-asserted-by":"crossref","first-page":"7386","DOI":"10.1039\/c3dt32962c","volume":"42","author":"Macgregor","year":"2013","journal-title":"Dalton Trans."},{"key":"D6SC01846G\/cit24\/1","unstructured":"To ensure a consistent comparison across systems, all analyses for the monosubstituted system were carried out at a fixed C\u2013H bond length of 1.088 \u00c5, which corresponds to the equilibrium bond length in benzene. In this way, the original variations in bonding capabilities along the various model systems are separated from the resulting geometrical relaxations. Table S2 and Fig. S4 report the EDA terms at this consistent geometry for a representative subset of systems (Fig. S3). Comparison of the data in Tables S1 and S4 shows that the same conclusions are obtained for both equilibrium and fixed geometries"},{"key":"D6SC01846G\/cit25\/1","unstructured":"The  b \/ d  ratio can be interpreted as a measure of how much stronger the  ortho -C\u2013H bond becomes for each 1 kcal mol \u22121  increase in the  para -C\u2013H bond strength. As such, it provides a meaningful quantitative descriptor for analyzing the regioselectivity of C\u2013H bond strength between the  ortho  and  para  positions"},{"key":"D6SC01846G\/cit26\/1","unstructured":"An approximately additive effect for the polyfluorinated benzene is also observed for both the bond enthalpies and Pauli repulsion when the changes in their values are compared with those of the monosubstituted system (Fig. S6)"},{"key":"D6SC01846G\/cit28\/1","doi-asserted-by":"crossref","first-page":"2108","DOI":"10.1002\/jcc.27184","volume":"44","author":"Nieuwland","year":"2023","journal-title":"J. Comput. Chem."},{"key":"D6SC01846G\/cit31\/1","doi-asserted-by":"crossref","first-page":"e202300006","DOI":"10.1002\/ceur.202300006","volume":"1","author":"Blokker","year":"2023","journal-title":"ChemistryEurope"}],"container-title":["Chemical Science"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/SC\/article-pdf\/doi\/10.1039\/D6SC01846G\/0\/D6SC01846G.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T09:15:10Z","timestamp":1787735710000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/SC\/article-lookup\/doi\/10.1039\/D6SC01846G"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":81,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2026,6,17]]}},"URL":"https:\/\/doi.org\/10.1039\/d6sc01846g","relation":{},"ISSN":["2041-6520","2041-6539"],"issn-type":[{"value":"2041-6520","type":"print"},{"value":"2041-6539","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}