Fig. 7. Water/oil clusters energy decomposition analysis.

Sample representation of the clusters considered for the EDA calculations a. The polarization (blue) and charge transfer (orange) electron density difference for the same sample oil–water cluster are highlighted, respectively, in b and c. The average energy component contributions calculated via EDA analysis for the 60 oil–water clusters are reported in d. The acronyms of the different components are: E${}_{\mathrm{ES}}$ is the Electrostatic Energy, E${}_{\mathrm{EX}}$ is the Frozen Exchange Energy, E${}_{\mathrm{FRZ-CORR}}$ is the Frozen Correlation, E${}_{\mathrm{REP}}$ is the Pauli Repulsion Energy, E${}_{\mathrm{POL}}$ is the (Stoll SCF-MI) Polarization Energy, E${}_{\mathrm{CT}}$ is the Charge Transfer Energy and E${}_{\mathrm{REP-CORR}}$ is the Repulsion Correlation.