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. Author manuscript; available in PMC: 2022 Aug 1.
Published in final edited form as: Chem Rev. 2022 Jan 25;122(14):12207–12243. doi: 10.1021/acs.chemrev.1c00915

Table 2.

Energy values (kcal/mol) for the HAA reaction coordinate in Figure 19E. Reproduced with permission from ref 63. Copyright 2021 American Chemical Society.

ΔH (kcal/mol) no dispersion dispersion
CHA Cage MFI Channel CHA Cage MFI Channel
CH4 + [Cu2O]2+ 0.0 0.4 9.5 11.7
Reactant Complex 0.0 0.0 0.0 0.0
HAA Transition State 16.6 19.9 16.9 21.3
Product Complex 12.0 15.6 10.3 15.0
CH3 + [Cu2OH]2+ 15.4 19.8 23.0 29.2