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Theoretical energy data for contacts between water and any C=O


Model Compounds






Methodology | Problems

water acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -36.0 25.9 -3.5 -3.6 -6.8 -24.1


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




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