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Theoretical energy data for contacts between uncharged imidazole and amide N-H


Model Compounds






Methodology | Problems

imidazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -42.1 30.6 -5.3 -4.6 -10.6 -32.0


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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