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Theoretical energy data for contacts between carbamoyl (N,Q) and any C=O


Model Compounds






Methodology | Problems

acetamide acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -36.5 28.9 -4.8 -3.7 -12.6 -28.7
2 -29.9 21.9 -3.3 -3.1 -9.1 -23.5
3 -27.0 17.3 -3.2 -2.6 -7.3 -22.8
4 -18.5 12.5 -2.4 -1.3 -11.7 -21.3
All


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




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