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Theoretical energy data for contacts between ureido; C-N-C-N trans and alcohol OH


Model Compounds






Methodology | Problems

methyl urea methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -68.5 58.3 -7.2 -7.4 -15.9 -40.8
2 -44.9 34.6 -5.4 -4.7 -10.9 -31.3
3 -39.2 24.1 -3.6 -3.2 -7.8 -29.7
4 -35.4 26.8 -4.9 -4.1 -8.8 -26.4
All


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




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