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The structure and energetics of the clusterfullerene La2C2@D5(450)-C100 are calculated at the B3LYP/6-31G*∼SDD level (including counterpoise correction for the basis set superposition error), and the observed features are confirmed. Its stability is explained by substantial energy gain connected with the encapsulation, viz. 140 kcal/mol per atom of the encapsulate, actually higher than previously found for comparable systems.
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Slanina et al. (2024) studied this question.
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