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The equilibrium geometry conformations found for the Na⋅⋅⋅FA⋅⋅⋅(H2O)n and Na+⋅⋅⋅FA⋅⋅⋅(H2O)n (n=5–8) mixed clusters, obtained at MN15/def2‐TZVP level of theory.
|
n |
Emin for Na⋅⋅⋅FA⋅⋅⋅(H2O)n |
Emin for Na+⋅⋅⋅FA⋅⋅⋅(H2O)n |
|---|---|---|
|
|
(a) |
(b) |
|
5 |
|
|
|
6 |
|
|
|
7 |
|
|
|
8 |
|
|
