Table 6.

The total interaction energies (ΔE in kcal/mol) and interaction energy components between different cluster constituents (ΔE in kcal/mol) for the neutral FA⋅⋅⋅(H₂O)_n (n=1–8) mixed clusters obtained at DLPNO‐CCSD(T)/def2‐TZVPD theory based on the supramolecular decomposition scheme.

Nr. H2O	ΔE	DE FA⋅⋅⋅H2O	DE H2O⋅⋅⋅H2O	${\Delta \mathrm{E}}_{def.}^{geom.}$
1	−10.40	−10.40	–	0.51
2	−22.11	−18.29	−3.82	2.13
3	−31.20	−21.46	−9.74	2.53
4	−42.79	−24.60	−18.19	3.78
5	−51.92	−26.40	−25.52	4.21
6	−62.58	−25.28	−37.30	4.58
7	−72.87	−28.51	−44.36	5.72
8	−81.65	−21.01	−60.64	4.30