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• W2118948463 abstract "Abstract The paper presents computations for a C 74 ‐based endohedral – Be@C 74 . A set of four C 74 cages is considered, namely one cage with isolated pentagons and three isomers with a pentagon–pentagon junction. The computations are carried out with a newly suggested functional, viz. MPWB1K, which has never been applied to metallofullerenes. Special interest is paid to the Gibbs‐energy supported relative‐stability evaluations. Although the endohedral based on the cage with isolated pentagons is the most important species at lower temperatures, at higher temperatures a cage with pentagon–pentagon junction prevails. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
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• W2118948463 date "2007-01-01" @default.
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• W2118948463 title "Computed structures and relative stabilities of Be@C₇₄" @default.
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• W2118948463 doi "https://doi.org/10.1002/qua.21344" @default.
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