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To limit the computational effort associated with a large number of degrees of freedom, we kept the atomic arrangement within interacting diamondoids frozen in the optimum geometry when determining the total energy of the interacting system. Due to the suppression of relaxations, our estimates provide only a lower limit on the binding energy.
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31
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33
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33646642892
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To limit the computational effort, we chose diamantane as a representative of elongated building blocks.
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