Relative potential energies (bare values) and with the zero-point energy (ZPE) corrections (values in brackets) for the formation of HCO and CH3O for one water molecule.
|a) CO···W1 + H → HCO···W1||0.0||7.7||− 108.3||0.0||12.5||− 90.4|
|b) OC···W1 + H → HCO···W1||0.0||9.5||− 106.4||0.0||14.0||− 86.8|
|c) H2CO···W1 + H → CH3O···W1||0.0||9.6||− 144.9||0.0||13.6||− 111.0|
|d) OC···W1 + H → HOC···W1||0.0||118.4||+57.3||0.0||130.4||+81.8|
|e) H2CO···W1 + H → CH2OH···W1||0.0||35.7||− 161.9||0.0||43.5||− 143.5|
Notes. Calculations at BHLYP/6-311++G(d,p) (L1) and at CCSD(T)/aug-cc-pVTZ//BHLYP/6-311++G(d,p) (L2) levels. ZPE corrections were calculated at the L1 level and included to the L1 and L2 potential energies. Values in units of kJ mol-1. AS refers to the zero-energy references, TS to the transition-state structures and, PROD to the products. Geometries and labeling of the considered cases are the same as for Fig. A.1.
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