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Theoretical energy data for contacts between carboxylic acid (D,E), charged and aliphatic thioether


Model Compounds






Methodology | Problems

acetate dimethyl thioether
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -35.5 25.8 -18.0 -8.5 -10.7 -46.9


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




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