Supplementary Information for "Clustering effects on the reactivity of alkoxy radicals: Rate coefficients of 3(RO...OR) complexes accounting for multiple conformers"

This Zenodo archive serves as part of the Supplementary Information (SI) of the research article "Clustering effects on the reactivity of alkoxy radicals: Rate coefficients of 3(RO...OR) complexes accounting for multiple conformers". This archive includes the output files at the DLPNO-CCSD(T)-F12 and ωB97X-D3 (DefGrid3) levels of theory of key conformers, which were identified in the conformer sampling workflow and by IRC calculations. Those conformers were involved in calculating the rate coefficients (k) of studied reactions. We also provided the DFT-level results on other reaction channels discussed in the SI document, such as other less-competitive reaction channels of the β-ISOPO system and post-β-scission process of the 3(AceO...OAce).