In contrast, for the T 1 energy, xTB-sTDA over-predicts for almost all molecules, as seen in Figure . Note that the scale in this plot is shifted from -0.5-0.5 eV (as in S 1 ) to 0--1.0 eV, to make the distribution of errors clearer. Only a few scattered molecules are under-predicted by xTB-sTDA and are colored red, and all other molecules are over-predicted. Similar to S 1 , xTB-sTDA over-predicts T 1 for most molecules on the right side, and gets reasonable accuracy on molecules in the middle and top left. T 1 is also over-predicted on a cluster of molecules on the bottom left and top.