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Theoretical energy data for contacts between aliphatic-aliphatic ether and water


Model Compounds






Methodology | Problems

dimethylether water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -31.6 22.7 -2.8 -3.0 -5.5 -20.2


Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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