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


Model Compounds






Methodology | Problems

methyl urea water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -65.5 51.1 -6.3 -6.4 -1223 -39.4
2 -43.9 31.1 -4.6 -4.1 -8.5 -30.0
3 -39.4 21.7 -3.3 -2.6 -5.3 -28.9
All


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




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