TABLE 1.

Energetics of all the species relevant to this study calculated at the B3LYP/6-31G* level of theory. The zero-point-energy corrected total electronic energy (E₀) is in Hartree, the adiabatic ionization energy (AIE) and adiabatic electron affinity are in eV, and the binding energy at 0 K is in kJ mol⁻¹. [SA⋅CO₂] stays for the endo superalkali⋅CO₂ complex.

Species	E0	AIE	AIE liter	AEA	AEA liter	BE	BE liter
CO 2	−188.569349	13.6	13.78 Herzberg (1966)	−1.27	−0.60 Wang et al. (1988)	−	−
					−1.60 de Vries et al. (1992)
Li 3 F 2 (C 2v )	−222.473494	3.91	3.80 Hartman and Hisatsune (1966)	0.63	0.59 Hartman and Hisatsune (1966)	−	−
Li 3 F 2 (D 3h )	−222.459703	4.24	3.86 Hartman and Hisatsune (1966)	0.36	0.75 Hartman and Hisatsune (1966)	−	−
C 60	−2285.799198	7.08	7.54 Sikorska and Gaston (2020)	2.25	2.68 Knapp et al. (1986)	−	−
Li 3 F 2 (C 2v )⋅CO 2	−411.112817	5.42	5.21 Park and Meloni, (2017)	0.97	0.36 Park and Meloni (2017)	184	163 Park and Meloni (2017)
Li 3 F 2 (D 3h )⋅CO 2	−411.096882	5.25	−	0.80	−	178	−
C 60 ⋅CO 2	−2474.312373	7.08	−	2.27	−	−147 a	−
C 60 ⋅Li 3 F 2 (D 3h )	−2508.304346	5.64	−	2.45	−	119 a	−
C 60 ⋅[SA⋅CO 2 ]	−2696.601627	5.73	−	2.56	−	a	−

^aThis binding energy at 0 K corresponds to the negative solvation energy at 0 K that C₆₀ exerts on the encapsulated species, reactants, Li₃F₂ and CO₂, and product SA⋅CO₂ (see text).