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Theoretical energy data for contacts between carbamate; trans,cis and amide N-H


Model Compounds






Methodology | Problems

methyl N-methylcarbamate N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -43.5 38.1 -4.6 -4.8 -15.7 -30.4
2 -34.4 25.1 -4.3 -3.5 -11.4 -28.4
3 -15.6 18.1 -1.7 -1.9 -11.4 -12.5
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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