CCSD and HF calculations of electronic density were carried out in PySCF code employing augmented correlation-consistent Dunning basis sets with counterpoise correction and frozen-core approximation adopted for CCSD. More technical details on CCSD and HF calculations are presented in the corresponding section of the Supporting Information. CCSD and HF calculations of electron density were carried out in PySCF(v.2.6.2) employing augmented correlation-consistent Dunning basis sets with counterpoise correction and frozen-core approximation adopted for CCSD. The six dispersion-dominated dimers were considered, including methane (CH 4 ), pentane (C 5 H 12 ), ethene (C 2 H 4 ), neopentane (C 5 H 12 ), etheneneopentane and neopentane-pentane. The results for the latter four are displayed in Figure and support our conclusions and analysis reported at the examples of methane and pentane dimer in the main text.