The top panels in Figure show that the workflow can reproduce a strong correlation between experimental reactivity parameters and calculated MCAs and MAAs as previously observed by Van Vranken and Baldi. Specifically, the R 2 coefficients of 0.84 and 0.94 are somewhat similar to 0.89 and 0.96 for MCAs and MAAs, respectively, with the latter based on Gibbs free energies at the PBE0-D3(BJ)/DEF2-TZVP COSMO(∞) level of theory.