. 2020 Jul 13;5(29):18064–18072. doi: 10.1021/acsomega.0c01572

Table 2. Calculated Formation Energies (G_form) of the MX-Glycol Complex and Energy Barriers of the Rate Determining Step (ΔG RDS) and Final Step (ΔG FS) Related to KCl, KBr, NaI, and KI Catalysts.

parameter	KI	NaI	KBr	KCI
G_form (kcal/mol)	–31.4	38.1	–41.8	–39.5
△G RDS (kcal/mol)	29.0	28.5	44.2	40.8
△G FS (kcal/mol)	8.3	14.1	27.0	28.4

Table 2. Calculated Formation Energies (Gform) of the MX-Glycol Complex and Energy Barriers of the Rate Determining Step (ΔG RDS) and Final Step (ΔG FS) Related to KCl, KBr, NaI, and KI Catalysts.