In addition, we also counted the wall times consumed in sobEDAw analysis for a small complex (adenine•••thymine base pair) and a fairly large host-guest complex (C18@OPP ) under different basis sets. From Table one can find that both employing diffuse functions for non-hydrogen atoms and using complex basis functions are crucial for obtaining accurate interaction energies, also they are helpful in yielding ∆Edisp/∆Eels ratios closer to the DFT-SAPT reference. Among the tested basis sets, we found 6-31+G** with complex basis functions (6-31+G** w.CB) is a very ideal choice, not only the result is good enough (even slightly better than the largest def2-QZVP due to error cancellation with theoretical method), but also the cost is low. Even for the C18@OPP complex containing as many as 244 atoms, the sobEDAw analysis with 6-31+G** w.CB only takes about 1 hour on a 96-cores server. 6-311+G(2d,p) w.CB is a even better choice in accuracy, but much more expensive. Another basis set that worth to mention is def2-TZVP w.CB, although it does not show a superior performance than 6-311+G(2d,p) w.CB and meantime more costly, its unique advantage is that def2 series of basis set is available for almost entire periodic table. It is fully acceptable to remove f polarization functions of main group elements from def2-TZVP to reduce cost, this does not detectably sacrifice accuracy, see def2-TZVP(-f) w.CB data in Table . It is also a good idea to only employs def2-TZVP to represent the very heavy elements that not defined by the inexpensive 6-31+G** and 6-311+G(2d,p).