Density Functional theory (DFT) calculations give not reasonable results since dipole moments around 40 Debye are one order of magnitude greater than the dipole moment of 100% ionic salts (NaCl dipole moment is 9 Debye). Nguyen’s group reported a dipole moment around 7.5 Debye for similar systems (ChemPhysChem 2009, 10, 1023-1027).

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