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


Model Compounds






Methodology | Problems

N-methyl acetamide water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -43.1 30.0 -4.5 -4.2 -8.1 -29.8
2 -44.1 31.2 -4.5 -4.6 -7.6 -29.6
3 -29.2 17.9 -2.7 -2.2 -4.5 -20.7
All


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




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