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. 2021 Feb 25;125(12):2385–2393. doi: 10.1021/acs.jpca.0c11531

Figure 7.

Figure 7

Energies of the OH– + CH3I system relative to the reactants obtained by different ab initio methods and aug-cc-pVDZ (DZ) and aug-cc-pVTZ (TZ) basis sets corresponding to a representative nonstationary configuration taken from the fitting set where the traditional (T) approximation fails (left).41 The composite energy is defined as CCSD-F12b/TZ + BCCD(T)/DZ – BCCD/DZ. Reaction probabilities as a function of impact parameters for the SN2, proton-transfer (PT), and unphysical (rejected) channels of the OH– + CH3I reaction obtained on a CCSD(T)-F12b/TZ PES (middle) and on a composite PES (right) at 20 kcal/mol collision energy.41 The left panel is adapted with permission from ref (41). Copyright 2020 the PCCP Owner Societies.