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Theoretical energy data for contacts between aliphatic-aliphatic ester and alcohol OH


Model Compounds






Methodology | Problems

methylacetate methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -36.7 26.8 -3.8 -3.6 -8.7 -26.0
2 -36.5 27.9 -3.8 -3.7 -8.6 -24.7
3 -22.7 20.2 -2.2 -2.4 -7.8 -15.0
All


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




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