Training Set Outlier LOO CV Ditetrazole Test Set Upon closer inspection of our models for Tdec, it became clear to us that several of the tetrazoles in the dataset possessed natural Lewis structures containing formal charges ("charged" NBO structures; highlighted in purple in Figure ). The presence of these alternative Lewis structures had a significant impact on the accuracy of our Tdec predictions: while the MAE for tetrazoles with standard Lewis structures is 17 °C, the MAE for tetrazoles with "charged" Lewis structures is 46 °C. We thus sought to develop an expanded set of descriptors to better account for these electronic structures in future modeling efforts (vide infra).