In order to see how well the final random forest model can predict the λ of unseen oligomers we split the data set into 85%-15% train-test sets, respectively, comparing the trained model prediction of λ of the test set to the B3LYP calculated λ. The correlation graph between the predicted and calculated energies (Figure ) shows good correlation with unitless coefficient of determination, R 2 = 0.717 and root mean square error, RM SE = 0.105eV for the tetramers, R 2 = 0.737 and RM SE = 0.140eV for the hexamers, and R 2 = 0.719 and RM SE = 0.107eV in total.