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. 2022 Jul 14;13(7):1105. doi: 10.3390/mi13071105

Table 1.

Results of quantum chemical calculations of the Ag-PVP molecular system.

Index E, kcal/mol HOMO LUMO η
Interactions of a Ag atom with a PVP monomer unit through oxygen −5532.8331 −0.214 −0.068 0.073
Interactions of a Ag atom with a PVP monomer unit through nitrogen −5533.5474 −0.288 −0.118 0.085