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


Model Compounds






Methodology | Problems

dimethyl urea water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -44.9 31.0 -4.8 -4.4 -8.3 -31.3
2 -38.7 22.1 -3.5 -2.5 -5.7 -28.2
All


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




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