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Table 4

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)


aug-cc-pVTZ 6-311++G(3df,2p) 6-311++G(3df,2p 6-311++G(3df,2p
no opt no opt no opt 6 H2O opt




Ee E0 Ee E0 Ee E0 Ee E0
[Layer-OH](2A) + OH(2Π) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
[Layer-OH-OH](3A) −13.9 −11.8 −14.2 −12.1 −13.6 −11.4 −9.7 −7.5
[Layer-TS](3A) −0.8 −1.7 −0.9 −1.8 −0.6 −1.6 −0.6 −1.2
[Layer-H2O] -O(3P) −21.1 −17.5 −21.7 −18.1 −21.6 −18.2 −21.4 −17.6
[Layer-H2O](2A) + O(3P) −18.1 −15.2 −18.2 −15.3 −18.6 −15.6 −17.2 −13.8

Notes. Ee is the lectronic energy, and E0 is the lectronic + zero-point vibrational energy.

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