Relative energies at the MPWB1K (kcal mol−1) for the reaction profile given in Fig. 4 for OH(2Π) + OH(2 Π) → H2O(1A1) + O(3 P) in presence of water bilayers.
|Single bilayer 24 molecules(1-L)||Double bilayer 48 molecules(2-L)|
|no opt||no opt||no opt||6 H2O opt|
|[Layer-OH](2A) + OH(2Π)||0.00||0.00||0.00||0.00||0.00||0.00||0.00||0.00|
|[Layer-H2O](2A) + O(3P)||−18.1||−15.2||−18.2||−15.3||−18.6||−15.6||−17.2||−13.8|
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