Molecular configuration data for the reactions between radicals of formamide and vinyl cyanide

The files in the folder /datafile in SuppMater.zip contain optimized atomistic configurations of the reactant (RC), the intermediate (IM), the transition state (TS) and the product (PD) of the reactions between partially dehydrogenated radicals of formamide (H2NCHO) and vinyl cyanide (H2CCHCN) for producing 1H-pyrimidin-2-one (C4H4N2O). The data are obtained by using density functional theory calculations with the M06 functional with 6-31+G(d,p)/6-311++G(d,p) basis sets as implemented in Gaussian 16 B.01. The name of these file consists of two parts separated by "_" including the ID of the reaction (defined in the manuscript), and the molecular state name. For instance, "C4-TS2.data" stands for the 2nd transition state in the reaction C4. Each file may contain one or two molecules/radicals.

The total number of the atoms in the first molecule will be read on the first line; the corresponding Gibbs free energy (G, in a.u., with thermal free energy correction at 100 K) on the second, and the atomic type and three atomic Cartesian coordinates on the following lines. The second molecule will be read after the first one in the same format, except for that G is already given with the first molecule for the entire state (of multiple molecules). The filenames started by "Cytosine", "Uracil" and "Thymine" correspond to the reactions between C4H4N2O and amino, methyl or hydroxyl to produce cytosine, thymine or uracil, respectively.

The file "RateCoefficient.pdf" contains the rate coefficients as a function of the temperature for the most favourable pathways for the reactions between dehydrogenated formamide and vinyl cyanide.