Fig. A.1

BHLYP/6-311++G(d,p)-optimized geometries of the stationary points involved in the H additions to CO for one water molecule (W1): panel a) hydrogenation of CO on the C atom when CO interacts with W1 through the O atom; panel b) hydrogenation of CO on the C atom when CO interacts with W1 through the C atom; panel c) hydrogenation of H2CO on the C atom; panel d) hydrogenation of CO on the O atom when CO interacts with W1 through the C atom; and panel e) hydrogenation of H2CO on the O atom. AS refers to the CO···W1 + H zero-energy reference for panel a); to the OC···W1 + H zero-energy references for panels b) and d); and to the H2CO···W3 + H zero-energy references for panels c) and e). TS refers to the transition-state structures. PROD refers to the products. Distances in Å.
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