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


Model Compounds






Methodology | Problems

methyl urea imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -54.9 41.4 -6.4 -5.4 -13.9 -39.3
2 -47.1 30.3 -5.4 -4.6 -11.4 -38.2
3 -46.6 31.8 -6.0 -4.2 -11.9 -36.9
4 -52.0 41.8 -6.4 -5.9 -13.2 -35.8
All


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




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