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


Model Compounds






Methodology | Problems

acetamide N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -43.4 36.8 -4.8 -4.9 -14.3 -30.6
2 -37.0 27.1 -4.5 -3.8 -11.0 -29.1
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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