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Theoretical energy data for contacts between aliphatic-aliphatic amide and


Model Compounds






Methodology | Problems

N-methyl acetamide imidazole
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 -42.1 30.6 -5.3 -4.6 -10.6 -32.0
4 -29.7 25.4 -4.2 -3.7 -11.1 -23.3
All


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




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