A new insight of structures, bonding and electronic properties for 6-mercaptopurine and Ag8 clusters configurations: a theoretical perspective

Table 1 Relative standard Gibbs free energy (∆G^θ, kJ/mol) at 298.15 K obtained at the B3LYP/6-311++G**//LANL2DZ level for all the complexes both in the gas and aqueous phases

^aAg₈(1) represent the a trigonal pyramid Ag₈ cluster over an approximate square
^bAg₈(2) represent the a square pyramid Ag₈ cluster over a triangle. But in the aqueous phase it is not found

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