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


Model Compounds






Methodology | Problems

dimethyl urea methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -46.0 34.0 -5.5 -4.9 -10.3 -32.8
2 -38.8 25.0 -3.8 -3.2 -8.4 -29.3
All


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




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