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Theoretical energy data for contacts between charged imidazole and amide C=O


Model Compounds






Methodology | Problems

imidazolium N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -107.2 48.9 -19.3 -7.5 -11.9 -97.0
2 -105.5 50.3 -19.6 -7.9 -1223 -95.0
3 -60.3 14.7 -7.9 -2.4 -7.7 -63.6
All


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




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