In order to clarify the reasons for this large prediction error, 3CzCNPyz was compared with two other compounds that appear in the same literature. The TGA curve of 3CzCNPyz is shown in Fig. and the TGA curves of 2Cz2CNPyz and 4CzPyz are shown in Fig. . The compounds 2Cz2CNPyz and 4CzPyz have prediction errors of 2.81 K and -1.79 K, much smaller than the prediction error of compound 3CzCNPyz.