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Theoretical energy data for contacts between urea; trans,trans and


Model Compounds






Methodology | Problems

dimethyl urea imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -48.9 33.5 -6.8 -4.7 -12.6 -39.5
2 -47.1 31.9 -5.7 -4.8 -12.7 -38.4
All


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




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