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


Model Compounds






Methodology | Problems

methylacetate water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -38.6 28.8 -3.8 -3.7 -7.9 -25.2
2 -35.7 25.3 -3.4 -3.3 -6.8 -23.9
3 -21.2 17.4 -2.0 -1.9 -5.8 -13.5
All


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




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