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


Model Compounds






Methodology | Problems

N-methyl acetamide N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -36.2 26.3 -4.8 -3.8 -11.9 -30.4
2 -36.4 26.4 -4.7 -3.9 -11.0 -29.7
All


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




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