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


Model Compounds






Methodology | Problems

methylacetate acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -38.5 26.5 -12.6 -8.8 -7.9 -41.3
2 -31.9 34.9 -15.5 -8.1 -17.3 -37.8
3 -30.6 23.4 -13.7 -6.9 -7.4 -35.2
4 -29.8 31.0 -12.7 -7.8 -12.6 -31.9
5 -25.8 15.4 -7.1 -4.4 -5.8 -27.6
All


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




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