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The ONIOM (MP2:PM3) model in combination with local implementation of MP2 single‐point energy evaluation was used to model the C60–water complex. In agreement with experimental data, stabilization of the complex can be described in terms of interaction between the lone electron pair of water oxygen and π*‐orbitals of fullerene with electron correlation being the most important contribution to the complex stabilization. It was found that for qualitatively correct description of C60–water complex geometry it is essential to have at least 12 carbon atoms of C60 molecule and water molecule in high MP2 ONIOM layer and use a basis set of at least 6‐31+G(d,p) quality.
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Fomina et al. (2003) studied this question.
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