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Theoretical energy data for contacts between water and amide N-H


Model Compounds






Methodology | Problems

water N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -29.2 17.9 -2.7 -2.2 -4.5 -20.7


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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