From the figure it can be seen that there is no well depth in the case of HF, BLYP, B3LYP and BHandHLYP, therefore they are well-suited to be used in conjunction with sobEDAw. TPSS and TPSSh show very shallow well, they may be still usable with sobEDAw. In contrast, the representation of dispersion attraction by PBE, PBE0, ωB97X and especially M06-2X is evident, therefore they are in principle incompatible with the idea of sobEDAw. An ideal basis set for sobEDAw analysis should be able to give accurate total interaction energy, a reasonable dispersion/electrostatics ratio, and the cost should be as low as possible. In order to find such basis sets, we combined different basis sets with the very popular B3LYP-D3(BJ) functional to calculate the S66 set. The error of the total interaction energy relative to the high-precision data of CCSD(T)/CBS level given in Ref. [39], the percentage error of dispersion/electrostatics ratio relative to the DFT-SAPT data given in original paper of S66 set, and the fitted parameters used for evaluating w, are all listed in Table . The basis sets we considered comprehensively cover from the small 2-zeta basis set 6-31G* to the large 4-zeta basis set def2-QZVP. The cases with and without diffusion functions, and the cases of using own and complex basis functions in monomer calculations, are all taken into consideration.