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cage (X = H, F, Cl, Br, and OH). All the regioisomers are geometric isomers, i.e., they differ in theirspatial arrangement. Full-geometry optimizations of the regioisomers have been performed using the hybriddensity-functional (B3LYP/6-31G(d, p)) method. Our results suggest that the cis-1 regioisomer (the 1,2-diadduct) is the most stable and that the second most stable is the trans-2 (1,13-diadduct) regioisomer, implyingthat the long-range interaction between the two adducts and the resonance effect are more pronounced than thediadduct-induced strain in the C

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Determination of Atomic Structures and Relative Stabilities of Diadduct Regioisomers of C<sub>20</sub>X<sub>2</sub>(X = H, F, Cl, Br, and OH) by the Hybrid Density-Functional B3LYP Method

Determination of Atomic Structures and Relative Stabilities of Diadduct Regioisomers of C20X2(X = H, F, Cl, Br, and OH) by the Hybrid Density-Functional B3LYP Method

Determination of Atomic Structures and Relative Stabilities of Diadduct Regioisomers of C₂₀X₂(X = H, F, Cl, Br, and OH) by the Hybrid Density-Functional B3LYP Method