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Average overall root mean square deviation (rmsd (%)) values considering all 42 datasets and corresponding to 414 data points were recorded as 4.65% and 4.83% using the RRL3E and HRL3E algorithms respectively. Further, the RRL3E algorithm was extended to correlate the LLLE data for all systems using the Genetic Algorithm (GA) based NRTL (GA-NRTL) and UNIQUAC (GA-UNIQUAC) models.Curvature and size effects in halogen interactions with extended aromatic species have been evaluated, employing computational methods, in dimers formed by dihalogens Cl2, Br2 and I2
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