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Theoretical energy data for contacts between aliphatic-aliphatic thioether and amide N-H


Model Compounds






Methodology | Problems

dimethyl thioether N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -16.0 11.7 -1.3 -1.8 -6.1 -13.4


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




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