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Theoretical energy data for contacts between aliphatic-aliphatic ester and amide C=O


Model Compounds






Methodology | Problems

methylacetate N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -13.4 15.1 -1.7 -1.5 -14.0 -15.5
2 -12.5 13.3 -1.4 -1.2 -13.1 -15.0
All


Click here to see other minima for this system.

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




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