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Theoretical energy data for contacts between urea; trans,trans and any C=O


Model Compounds






Methodology | Problems

dimethyl urea acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -33.9 22.9 -3.9 -3.1 -11.4 -29.5
2 -20.0 13.5 -3.0 -1.5 -10.1 -21.2
3 -14.8 11.9 -2.1 -1.3 -13.0 -19.4
All


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




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