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Theoretical energy data for contacts between carbamoyl and


Model Compounds






Methodology | Problems

acetamide imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -52.5 42.1 -6.5 -6.1 -13.1 -36.1
2 -49.5 37.5 -5.7 -4.9 -12.9 -35.5
3 -46.0 32.7 -5.8 -4.7 -10.8 -34.6
4 -42023.1 29.8 -5.0 -4.6 -9.7 -31.8
All


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




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