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Fig. 6

image

BHLYP/6-311++G(d,p)-energy profiles (in kJ mol-1) for the H addition to CO in the presence of a 4-CO molecule cluster. Formation of HCO a) and CH3O b) species. Bare values are relative potential energy values; values in brackets with the zero-point energy corrections. The zero-energy references are a) H + COice and b) H + H2CO···COice. Bond lengths in Å.

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