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Theoretical energy data for contacts between uncharged imidazole and amide C=O


Model Compounds






Methodology | Problems

imidazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -46.0 32.5 -6.2 -4.5 -1223 -36.5
2 -46.0 32.2 -5.9 -4.7 -11.2 -35.5
3 -29.7 25.4 -4.2 -3.7 -11.1 -23.3
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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