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Several computational methodologies rooted into density-functional theory (DFT) or Møller–Plesset second order perturbation theory (MP2) have been applied to study the anisole–ammonia and anisole–water 1:1 molecular complexes in the ground and first excited electronic states, with special reference to the role of dispersion interactions. Semi-empirical correction to account for dispersion (DFT-D),...
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