(70) Analogous acid descriptors were used in place of the carboxylate and acyl imidazole model parameters. The C 1 NBO Boltz 3D model was developed for this evaluation of error (not presented in Figure ). Of note, while models for condensed IR descriptors generally were not improved by implementing the 3D model architecture, the prediction of the Boltzmann-averaged IR descriptor was improved (as measured by both R 2 and MAE).