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• W2010377361 abstract "Equilibrium geometries and binding energies (corrected for basis set superposition error) of single and multiple noble gas atom complexes of C60 are calculated at DFT and MP2 levels of theory using basis sets including polarization functions. B3LYP and MP2 give similar van der Waals dispersion interactions, predicting repulsive energies for the He and Ne complexes of about 1 kcal/mol, and higher energies for the larger noble gas atom complexes. As expected, C60 is resilient to deformation in all cases studied, with the geometry of the fullerene cage barely affected by the presence of multiple noble gas atoms inside." @default.
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• W2010377361 date "1997-09-01" @default.
• W2010377361 modified "2023-10-16" @default.
• W2010377361 title "Noble Gas Endohedral Complexes of C₆₀ Buckminsterfullerene" @default.
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• W2010377361 doi "https://doi.org/10.1021/jp971323t" @default.
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