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Density functional theory B3LYP method with 6‐31G* basis set has been used to optimize the geometries of the catechin, water and catechin‐(H2O)n complexes. The vibrational frequencies have been studied at the same level to analyze these complexes. Six and eleven stable structures for the catechin‐H2O and catechin‐(H2O)2 have been found, respectively. Theories of atoms in molecules (AIM) and natural...
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