TABLE I.

Computed intermolecular binding energy in the gas-phase (g) and in an 8.0 Å water shell (aq) following the thermodynamic cycle in Fig. 2.^a

ID	Complex	$\mathrm{\Delta }{E}_{\left(g\right)}$b	$\mathrm{\Delta }{E}_{\left(aq\right)}$
1	Acetate ⋅ methanol	−19.8	−12.6
2	Acetate ⋅ water	−21.1	−15.3
3	Acetate ⋅ methylamine	−11.5	−0.5
4	Methylammonium ⋅ formaldehyde	−19.1	−11.9
5	Methylammonium ⋅ methylamine	−28.6	−22.6
6	Methylammonium ⋅ methanol	−21.2	−15.5
7	Methylammonium ⋅ water	−18.5	−13.8
8	Guanidinium ⋅ formaldehyde	−18.1	−13.0
9	Guanidinium ⋅ methylamine	−20.2	−16.0
10	Guanidinium ⋅ methanol	−19.8	−15.4
11	Guanidinium ⋅ water	−17.5	−14.0
12	Imidazolium ⋅ formaldehyde	−16.4	−11.7
13	Imidazolium ⋅ methylamine	−26.0	−23.1
14	Imidazolium ⋅ methanol	−18.9	−14.0
15	Imidazolium ⋅ water	−16.5	−12.1

^aIntermolecular binding energies are calculated using a combined CCSD(T)/DFT approach [see Eq. (3)]. The uncertainty is $\pm 0.2$ kcal/mol for $\mathrm{\Delta }{E}_{\left(g\right)}$ and $\pm 1.5$ kcal/mol for $\mathrm{\Delta }{E}_{\left(aq\right)}$. All energies are listed in units of kcal/mol.

^bGas-phase interaction energies calculated at the CCSD(T)/CBS level are taken from the work of Řezáč and Hobza.²⁹