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Theoretical energy data for contacts between carbamoyl and carboxylate


Model Compounds






Methodology | Problems

acetamide acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -108.2 60.3 -23.3 -15.3 -13.5 -99.9
2 -108.1 73.9 -22.6 -17.2 -17.6 -91.6
3 -59.9 36.1 -12.0 -7.6 -9.9 -53.3
All


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




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