As is depicted in Fig. , a relatively high ratio of intended reactions to all reactions has been observed for values of 100, 200, and 300, which reects the robustness of our CV templates, yet a further increase led to worse performance in identifying the key products as a result of the slower bias behavior. After testing a series of PACE values, the eectiveness of the unied PACE of 200 in the present work has been validated. Nevertheless, regarding computational cost a PACE of 100 or 300 may be a bit more ecient (note that the CPU time axis in Fig. is cut o at 1000) and can be examined in future applications of our templates on similar reaction systems. Altogether, the parameter PACE has slighter inuence than the parameter HEIGHT. 2729 We therefore have selected 1,3-dioxane oxidation upon designing this study as an interesting system to verify the eectiveness and reliability of our approach. This involved application of on-the-y generated CVs using the preoptimized and integrated CV templates. As is summarized in Fig. , important reaction classes in the rst O 2 addition were successfully reproduced within 600 samples for each peroxy radical and the hydroperoxyl radical. The batch time for each parallel simulation was set to a constant value of 2 hours. All three peroxy radicals of 1,3-dioxane followed similar reaction channels, including H-isomerization to form hydroperoxyl radicals, formation of bridged cyclic ethers and dissociation to bimolecular products or trimolecular fragments via β-scission. One reaction class of interest is the decomposition into a fused bicyclic compound and HO 2 , which is not so important in hydrocarbon cyclic structures due to high strain energy. 50