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Fig. 3


Benchmark test against TEA (Blecic et al. 2016) at constant p = 1 bar and T = 1006000 K, showing mixing ratios nin. The coloured full and dashed curves are the GGCHEM results. The TEA results are overplotted with narrow grey lines. Only the most important molecules are shown, that is, those which reach a certain threshold concentration, depending on element. The TEA results stop at 400 K as TEA has difficulties converging at lower temperatures, even using 2000 iterations. The following molecules with notable concentrations are missing in TEA: SiH2, SiH3; CaH; TiS, TiH, TiN, TiC; CrH, CrS; MnH, MnS, MnCl, MnF, MnO; FeH; NiH, NiF, NiO, and the following molecules have been omitted by us in the TEA model to improve its convergence: Si(CH3)4, SiCH3 Cl3 and Ni(CO)4. Differences in the selection and availability of molecular species explain all visible deviations between GGCHEM and TEA.

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