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Table 5

Relative energies (kcal mol−1) includding ZPE contribution for the reaction profile for OH(2Π) + OHads(2Π) → H2O(1A1) + O(3 P) as a function of the number of H2O molecules in the supporting cluster.

Cluster size (n) 0 1 2 24(1-layer) 48(2-layers) (Solid)






Level of theory ΔH# ΔE ΔH# ΔE ΔH# ΔE ΔH# ΔE ΔH# ΔE ΔH# ΔE
CCSD(T)//MP2/aug-cc-pVTZ 1.5 −17.4 −0.1 −17.8 −1.2 −18.2
MPWB1K/aug-cc-pVTZ 0.7 −16.0 −0.4 −16.5 −1.5 −16.0 −1.7 −17.5
MPWB1K/6-311++G(3df,2p) −1.8 −18.1 −1.6 −18.2
(−1.2)(*) (−17.6)(*)
Periodic DFT/Plane wave −3.8 −16.2

Notes. ΔH#= transition state [(H2O)n …OH ….OH] energy and ΔE = exothermicity of the reaction. The reference energy is the electronic energy of OH adsorbed on the ice (except gas phase (n = 0)). (*) The adsorption sites are locally optimized for the bilayer (six interacting H2O).

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