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Theoretical energy data for contacts between carbamate; trans,cis and carboxylate


Model Compounds






Methodology | Problems

methyl N-methylcarbamate acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -88.5 71.1 -26.3 -17.1 -16.4 -77.3
2 -70.1 53.8 -18.3 -12.8 -14.3 -61.7
All


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




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