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Theoretical energy data for contacts between ureido; C-N-C-N trans and cationic RNH3


Model Compounds






Methodology | Problems

methyl urea methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -124.5 50.0 -22.1 -7.5 -10.8 -114.8
2 -69.4 20.5 -8.2 -2.7 -6.5 -66.2
All


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




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