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Theoretical energy data for contacts between 1,2,5-oxadiazole and carboxylate


Model Compounds





Methodology | Problems
1,2,5-oxadiazole acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -111.7 63.6 -27.7 -16.0 -15.5 -107.3

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




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