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The equilibrium geometry conformations obtained for the Na⋅⋅⋅FA⋅⋅⋅(H2O)n and Na+⋅⋅⋅FA⋅⋅⋅ (H2O)n (n=1–4) mixed clusters, based on energy (Emin) or enthalpy (Hmin) minima, obtained at MN15/def2‐TZVP level of theory.
|
n |
Emin for Na⋅⋅⋅FA⋅⋅⋅(H2O)n |
Emin for Na+⋅⋅⋅FA⋅⋅⋅(H2O)n |
Hmin for Na+⋅⋅⋅FA⋅⋅⋅(H2O)n |
|---|---|---|---|
|
|
(a) |
(b) |
(c) |
|
0 |
|
|
– |
|
1 |
|
|
– |
|
2 |
|
|
|
|
3 |
|
|
|
|
4 |
|
|
|
