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SITable 1 Total (in a.u.) and relative energies in the parentheses (in kcal/mol) of reactants, intermediates and products in sub-pathways for the C3H+O2 reaction at the B3LYP/6-311++G(d,p) and CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE levels.

SITable 2 Total (in a.u.) and relative energies in the parentheses (in kcal/mol) of transition states in sub-pathways for the C3H+O2 reaction at the B3LYP/6-311++G(d,p) and CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ ZPVE levels.

SIFigure 1: Optimized structures of the isomers and products in sub-pathways for the C3H+O2 reaction at B3LYP/6-311++G(d,p) level. Bond lengths are in angstroms and angles in degrees.

SIFigure 2: Optimized structures of the transition states in sub-pathways for the C3H+O2 reaction at B3LYP/6-311++G(d,p) level. Bond lengths are in angstroms and angles in degrees.

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