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The geometrical structure and binding energy of small clusters of methyl radical and water molecules (up to five water molecules) in gas phase and water media have been investigated at the MP2 level of theory using 6-311++G(2df,2p) basis set. The complexes characterized contain OH···O, CH···O, and OH···C attractive interactions with stabilization energies in the range 6–143 kJ mol−1. The solvent has...
MP2 calculations with the cc-pVTZ basis set were used to analyze the intermolecular interactions in ternary radical–molecule complexes between HCN(HNC) and HO(HS) species, in gas phase and in water media. Particular attention was given to parameters such as the cooperative energies and many-body interaction energies. The results indicate that hydrogen bonding between two HCN(HNC) molecules gives more...
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