Fig. 4
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Depiction of the reaction network of the C2H4 + CH2CCH+ reaction. The energies are calculated at the DLPNO-CCSD(T)/aug-cc-pvtz level with the ωB97XD/def2-TZVPD harmonic ZPE. In the diagram, EQ ‘equilibrium structure’ refers to the wells (local minima) on the PES; TS stands for ‘transition states’ and DC ‘dissociation channels’. This nomenclature is chosen to be consistent with that provided by the GRRM code (Maeda et al. 2023b).
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