The performance of DFTB/ChIMES in comparison to coupled-cluster reference data is also provided in Table . Here, we have selected the ISO34 data set and DFTB-NN rep (DFTB-NN with deep tensor neural networks). One can see that the accuracy of DFTB/ChIMES is much better than that for standard DFTB, is slightly improved over that from DFTB-NN rep , and approaches the PBE0 data given in Reference 22.