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Theoretical energy data for contacts between ammonio (K) and amide C=O


Model Compounds






Methodology | Problems

methyl ammonium N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -124.0 55.8 -24.4 -8.1 -12.1 -112.8


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




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