Table 1.

Energies of reaction (B3PW91-D3BJ, kJ mol⁻¹).

Entry	Reactiona	Energy (∆H°, ∆G°)
1	K+ + [C3H5]− → [K(C3H5)]	−514.6, −481.5
2	Cs+ + [C3H5]− → [Cs(C3H5)]	−484.9, −452.2
3	K+ + [A']− → [KA']	−458.4, −426.5
4	Cs+ + [A']− → [CsA']	−430.4, −398.1
5	K+ + toluene → [(toluene)K]+	−78.9, −48.6
6	[KA'] + toluene → [(toluene)KA']	−48.1, −13.1

^aFor entries 1–4, the def2-TZVPD basis set was used on all atoms. For entries 5 and 6, the def2-TZVP basis set was used on all atoms.