Table 1.
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 |
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 |