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Theoretical energy data for contacts between aliphatic-aliphatic ester and amide N-H


Model Compounds






Methodology | Problems

methylacetate N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -28.8 21.4 -3.3 -2.8 -10.0 -23.4
2 -17.1 16.7 -1.9 -1.9 -9.7 -13.9
All


Other important minima expected.
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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