. 2023 Oct 26;14:6823. doi: 10.1038/s41467-023-42212-7

Table 1.

Summary of implemented reaction processes and corresponding Gibbs free energies Δ_RG and activation energies $Δ G^{‡}$

N⁰	Δ_RG (kcal/mol)	$Δ G^{‡}$ (kcal/mol)
R1	−70.22^a	1.9^a
R2	w/o Li⁺: −30.43^b w/ Li⁺: −39.17^b	w/o Li⁺: 0^c w/ Li⁺: 12.05^b
R3	−56.5^b	2.93^b
R4	−90.83^b	0^c
R5	−54.72^b	0^c
R6	−0.454^d	3^d
R7	−0.454^d	3^d
R8	−0.454^d	3^d

Energy values were (a) assumed, (b) calculated by DFT, (c) manually set to 0 kcal/mol since the DFT calculations suggested negative values or (d) adapted from ref. ⁴⁹. TS represents the transition states. Reaction energies for R2 are given for two cases: with (w/) and without (w/o) lithium coordination of EC.