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Theoretical energy data for contacts between aliphatic-aliphatic thioether and alcohol OH


Model Compounds






Methodology | Problems

dimethyl thioether methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -18.9 12.4 -1.2 -1.6 -3.9 -13.1


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




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