As their parameters were transposed directly from 2HEB and 3CB, we can also assess the quality of these parameters by evaluating MHET, which was also built by transposing parameters from 2HEB and 3CB. As shown in Table for α iso for 12ED and EGDA, respectively. This result is most likely due to the absence of these molecules in the dataset used to fit electronic parameters. For EGDA, specifically, parameters were transposed from 2HEB, which probably influenced the polarizability due to its bulky aromatic ring close to the ester group. For more details, see the Supporting Methods.